Home2025
Angeletti A, Leoni L, Massa D, Pasquini L, Papanikolaou S, Franchini C.
Hydrogen diffusion in magnesium using machine learning potentials: a comparative study.
npj Comput Mater 11, 85 (2025).
doi: arxiv.2407.21088, 10.1038/s41524-025-01555-z
Romano S, Montero de Hijes P, Meier M, Kresse G, Franchini C, Dellago C.
Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential.
Journal of Chemical Theory and Computation. 2025 Feb 25;21(4):1951-1960.
doi: arxiv.2408.11538, 10.1021/acs.jctc.4c01507
Si L, Liu P, Franchini C.
Evolution of the Coulomb interactions in correlated transition-metal perovskite oxides from the constrained random phase approximation.
Physical Review Materials 2025 Jan 9; (1):015001. Epub 2025 Jan 23.
doi: arxiv.2408.10440 , 10.1103/PhysRevMaterials.9.015001
2024
Ryan PTP, Sombut P, Rafsanjani-Abbasi A, Wang C, Eratam F, Goto F, Franchini C, Diebold U, Meier M, Duncan DA, Parkinson GS.
Quantitative Measurement of Cooperative Binding in Partially Dissociated Water Dimers at the Hematite “R-Cut” Surface.
Journal of Physical Chemistry C. 2024 Oct 10;128(40):16977-16985.
doi: 10.48550/arXiv.2406.18264, 10.1021/acs.jpcc.4c04537
Ranalli L, Verdi C, Zacharias M, Even J, Giustino F, Franchini C.
Electron mobilities in SrTiO3 and KTaO3: Role of phonon anharmonicity, mass renormalization, and disorder.
Physical Review Materials. 2024 Oct;8(10):104603.
doi: 10.48550/arXiv.2407.18771, 10.1103/PhysRevMaterials.8.104603
Wang C, Sombut P, Puntscher L, Ulreich M, Pavelec J, Rath D, Balajka J, Meier M, Schmid M, Diebold U, Franchini C, Parkinson GS.
A Multitechnique Study of C2H4 Adsorption on a Model Single-Atom Rh1 Catalyst.
Journal of Physical Chemistry C. 2024 Sep 19;128(37):15404-15411.
doi: 10.1021/acs.jpcc.4c03588
Klimin SN, Tempere J, Houtput M, Ragni S, Hahn T, Franchini C, Mishchenko AS.
Analytic method for quadratic polarons in nonparabolic bands.
Physical Review B. 2024 Aug 15;110(7):075107.
doi: 10.48550/arXiv.2403.18019, 10.1103/PhysRevB.110.075107
Tresca C, Forcella PM, Angeletti A, Ranalli L, Franchini C, Reticcioli M, Profeta G.
Molecular hydrogen in the N-doped LuH3 system as a possible path to superconductivity.
Nature Communications. 2024 Aug;15(1):7283.
doi: 10.1038/s41467-024-51348-z
Leoni L, Franchini C.
Global sampling of Feynman’s diagrams through normalizing flow.
Physical Review Research. 2024 Jul;6(3):033041.
doi: 10.48550/arXiv.2402.00736, 10.1103/PhysRevResearch.6.033041
Li Z, Varrassi L, Yang Y, Franchini C, Bellaiche L, He J.
Ultrastrong Coupling between Polar Distortion and Optical Properties in Ferroelectric MoBr2O2.
Journal of the American Chemical Society. 2024 Jun 5;146(22):15411–15419. Epub 2024 May 23.
doi: 10.48550/arXiv.2402.15949, 10.1021/jacs.4c03296
Liu CY, Celiberti L, Decker R, Ruotsalainen K, Siewierska K, Kusch M, Wang RP, Kim DJ, Olaniyan II, Di Castro D, Tomiyasu K, van der Minne E, Birkhölzer YA, Kiens EM, van den Bosch ICG, Patil KN, Baeumer C, Koster G, Lazemi M, de Groot FMF, Dubourdieu C , Franchini C, Föhlisch A.
Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4.
Communications Physics. 2024 May 14;7(1):156.
doi: 10.1038/s42005-024-01642-5
Birschitzky VC, Sokolović I, Prezzi M, Palotás K, Setvín M, Diebold, Reticcioli M, Franchini C.
Machine learning-based prediction of polaron-vacancy patterns on the TiO2(110) surface.
npj Computational Materials. 2024 May 6;10(1):89. Epub 2024 Jan 22.
doi: 10.1038/s41524-024-01289-4
Wang C, Sombut P, Puntscher L, Jakub Z, Meier M, Pavelec J, Bliem R, Schmid M, Diebold U, Franchini C, Parkinson GS.
CO-Induced Dimer Decay Responsible for Gem-Dicarbonyl Formation on a Model Single-Atom Catalyst.
Angewandte Chemie – International Edition. 2024 Apr 15;63(16):e202317347. Epub 2024 Jan 31.
doi: 10.1002/anie.202317347
Celiberti L, Fiore Mosca D, Allodi G, Pourovskii LV, Tassetti A, Forino PC, Cong R, Garcia E, Tran PM, De Renzi R, Woodward PM, Mitrović VF, Sanna S, Franchini C.
Spin-orbital Jahn-Teller bipolarons.
Nature Communications. 2024 Mar 18;15:2429. Epub 2023 Jun 27.
doi: 10.1038/s41467-024-46621-0
Varrassi L, Liu P, Franchini C.
Quasiparticle and excitonic properties of monolayer SrTiO3.
Physical Review Materials. 2024 Feb;8(2):024001.
doi: 10.1103/PhysRevMaterials.8.024001
Fiore Mosca D, Schnait H, Celiberti L, Aichhorn M, Franchini C.
The Mott transition in the 5d1 compound Ba2NaOsO6: a DFT+DMFT study with PAW spinor projectors.
Computational Materials Science. 2024 Jan 30;233:112764. Epub 2023 Mar 29.
doi: 10.1016/j.commatsci.2023.112764
2023
Kyvala L, Angeletti A, Franchini C, Dellago C.
Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials.
Journal of Physical Chemistry C. 2023 Dec 14;127(49):23743-23751.
doi: 10.1021/acs.jpcc.3c05713
Vörös D, Angeletti A, Franchini C, Mai S, González L.
Adsorption of 4-(N,N-Dimethylamino)-4′-nitrostilbene on an Amorphous Silica Glass Surface.
Journal of Physical Chemistry C. 2023 Nov 30;127(47):22964-22974.
doi: 10.1021/acs.jpcc.3c05552
Celiberti L, Varrassi L, Franchini C.
Pb9Cu(PO4)6O is a charge-transfer semiconductor.
Physical Review B. 2023 Nov 15;108(20):L201117. Epub 2023 Aug 22.
doi: 10.1103/PhysRevB.108.L201117
Puntscher L, Sombut P, Wang C, Ulreich M, Pavelec J, Rafsanjani-Abbasi A, Meier M, Lagin A, Setvin M, Diebold U, Franchini C, Schmid M, Parkinson GS.
A Multitechnique Study of C2H4 Adsorption on Fe3O4(001).
Journal of Physical Chemistry C. 2023 Sep 21;127(37):18378-18388. Epub 2023 Sep 11.
doi: 10.1021/acs.jpcc.3c03684
Cai X, Wei SH, Deák P, Franchini C, Li SS, Deng HX.
Band-gap trend of corundum oxides α – M2O3 (M = Co, Rh, Ir): An ab initio study.
Physical Review B. 2023 Aug 15;108(7):075137.
doi: 10.1103/PhysRevB.108.075137
Cong R, Garcia E, Forino PC, Tassetti A, Allodi G, Reyes AP, Tran PM, Woodward PM, Franchini C, Sanna S, Mitrović VF.
Effects of charge doping on Mott insulator with strong spin-orbit coupling, Ba2Na1−xCaxOsO6.
Physical Review Materials. 2023 Aug;7(8):084409.
doi: 10.1103/PhysRevMaterials.7.084409
Ellinger F, Shafiq M, Ahmad I, Reticcioli M, Franchini C.
Small Polaron Formation on the Nb-doped SrTiO3(001) Surface.
Physical Review Materials. 2023 Jun 28;7:064602.
doi: 10.48550/arXiv.2208.10624, 10.1103/PhysRevMaterials.7.064602
Ergönenç Yavas Z, Cevher D, Silis HT, Cirpan A, Gülseren O, Franchini C.
Experimental and Ab-Initio Investigation of the Electrical Conductivity of Emeraldine Salt.
Journal of Physical Chemistry C. 2023 Apr 13;127(14):6813–6824.
doi: 10.1021/acs.jpcc.2c07962
Kraushofer F, Meier M, Jakub Z, Hütner J, Balajka J, Hulva J, Schmid M, Franchini C, Diebold U, Parkinson GS.
Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe3O4(111).
Journal of Physical Chemistry Letters. 2023 Apr 6;14(13):3258-3265.
doi: 10.1021/acs.jpclett.3c00281
Ranalli L, Verdi C, Monacelli L, Kresse G, Calandra M, Franchini C.
Temperature-Dependent Anharmonic Phonons in Quantum Paraelectric KTaO3 by First Principles and Machine-Learned Force Fields.
Advanced Quantum Technologies. 2023 Apr;6(4):2200131. Epub 2023 Feb 22.
doi: 10.1002/qute.202200131
Redondo J, Reticcioli M, Gabriel V, Wrana D, Ellinger F, Riva M, Franceschi G, Rheinfrank E, Sokolovic I, Jakub Z, Kraushofer F, Alexander A, Patera LL, Repp J, Schmid M, Diebold U, Parkinson GS, Franchini C, Kocan P, Setvin M.
Real-space investigation of polarons in hematite Fe2O3.
2023 Mar 31.
doi: arXiv:2303.17945, 10.1126/sciadv.adp7833
Ragni S, Hahn T, Zhang Z, Prokof’ev N, Kuklov A, Klimin S, Houtput M, Svistunov B, Tempere J, Nagaosa N, Franchini C, Mishchenko AS.
Polaron with quadratic electron-phonon interaction.
Physical Review B. 2023 Mar 15;107(12):L121109.
doi: 10.1103/PhysRevB.107.L121109, 10.48550/arXiv.2212.01475
Verdi C, Ranalli L, Franchini C, Kresse G.
Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory.
Physical Review Materials. 2023 Mar;7(3):L030801.
doi: 10.48550/arXiv.2211.09616, 10.1103/PhysRevMaterials.7.L030801
Corrias M, Papa L, Sokolović I, Birschitzky V, Gorfer A, Setvín M, Schmid M, Diebold U, Reticcioli M, Franchini C.
Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images.
Machine Learning: Science and Technology. 2023 Feb 8;4(1):015015.
doi: 10.1088/2632-2153/acb5e0
Kim B, Khmelevskyi S, Franchini C, Mazin II.
Suppressed Fluctuations as the Origin of the Static Magnetic Order in Strained Sr2RuO4.
Physical Review Letters. 2023 Jan 13;130(2):026702.
doi: 10.1103/PhysRevLett.130.026702
Di Sante D, Kim B, Hanke W, Wehling T, Franchini C, Thomale R, Sangiovanni G.
Electronic correlations and universal long-range scaling in kagome metals.
Physical Review Research. 2023 Jan;5(1):L012008.
doi: 10.1103/PhysRevResearch.5.L012008
2022
Sombut P, Puntscher L, Atzmueller M, Jakub Z, Reticcioli M, Meier M, Parkinson GS, Franchini C.
Correction: Role of Polarons in Single-Atom Catalysts: Case Study of Me 1 [Au 1, Pt 1, and Rh 1] on TiO 2(110) (Topics in Catalysis, (2022), 65, 17-18, (1620-1630), 10.1007/s11244-022-01651-0).
Topics in Catalysis. 2022 Nov;65(17-18):1631-1631. Epub 2022 Jul 25.
doi: 10.1007/s11244-022-01681-8
Sombut P, Puntscher L, Atzmueller M, Jakub Z, Reticcioli M, Meier M, Parkinson GS, Franchini C.
Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110).
Topics in Catalysis. 2022 Nov;65(17-18):1620–1630. Epub 2022 Jun 27.
doi: 10.1007/s11244-022-01651-0
Di Sante D, Medvidović M, Toschi A, Sangiovanni G, Franchini C, Sengupta AM, Millis AJ.
Deep Learning the Functional Renormalization Group.
Physical Review Letters. 2022 Sep 21;129(13):136402.
doi: 10.1103/PhysRevLett.129.136402
Wang Z, Reticcioli M, Jakub Z, Sokolović I, Meier M, Boatner, Schmid M, Parkinson GS, Diebold U, Franchini C, Setvin M.
Surface chemistry on a polarizable surface: Coupling of CO with KTaO3(001).
Science Advances. 2022 Aug 19;8(33):eabq1433.
doi: 10.1126/sciadv.abq1433
Reticcioli M, Wang Z, Schmid M, Wrana D, Boatner LA, Diebold U, Setvin M, Franchini C.
Competing electronic states emerging on polar surfaces.
Nature Communications. 2022 Jul 25;13(1):4311.
doi: 10.1038/s41467-022-31953-6, 10.48550/arXiv.2207.00516
Fiore Mosca D, Pourovskii L, Franchini C.
Modeling magnetic multipolar phases in density functional theory.
Physical Review B. 2022 Jul 18;106(3):035127.
doi: 10.1103/PhysRevB.106.035127
Birschitzky VC, Ellinger F, Diebold U, Reticcioli M, Franchini C.
Machine learning for exploring small polaron configurational space.
npj Computational Materials. 2022 Jun;8:125.
doi: arXiv.2202.01042, 10.1038/s41524-022-00805-8
Meier M, Hulva J, Jakub Z, Kraushofer F, Bobić M, Bliem R, Setvin M, Schmid M, Diebold U, Franchini C, Parkinson GS.
CO oxidation by Pt2/Fe3O4: Metastable dimer and support configurations facilitate lattice oxygen extraction.
Science Advances. 2022 Apr 1;8(13):4580.
doi: 10.1126/sciadv.abn4580
Reticcioli M, Diebold U, Franchini C.
Modeling polarons in density functional theory: lessons learned from TiO2.
Journal of Physics: Condensed Matter. 2022 Mar 14;34(20):204006.
doi: 10.1088/1361-648X/ac58d7
Muhammad Z, Liu P, Ahmad R, Jalali-Asadabadi S, Franchini C, Ahmad I.
Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI(3).
AIP Advances. 2022 Feb 23;12(2):025330.
doi: 10.1063/5.0076738
2021
Pourovskii LV, Fiore Mosca D, Franchini C.
Ferro-octupolar Order and Low-Energy Excitations in d2 Double Perovskites of Osmium.
Physical Review Letters. 2021 Dec 3;127(23):237201. Epub 2021 Nov 30.
doi: 10.1103/PhysRevLett.127.237201, arxiv:2107.04493
Jakub Z, Meier M, Kraushofer F, Balajka J, Pavelec J, Schmid M, Franchini C, Diebold U, Parkinson GS.
Rapid oxygen exchange between hematite and water vapor.
Nature Communications. 2021 Nov 10;12(1):6488.
doi: 10.1038/s41467-021-26601-4
Hahn T, Nagaosa N, Franchini C, Mishchenko AS.
Diagrammatic quantum Monte Carlo study of an acoustic lattice polaron.
Physical Review B. 2021 Oct 15;104(16):L161111.
doi: 10.1103/PhysRevB.104.L161111
Ebad-Allah J, Rojewski S, Vöst M, Eickerling G, Scherer W, Uykur E, Sankar R, Varrassi L, Franchini C, Ahn KH, Kunes J, Kuntscher CA.
Pressure-Induced Excitations in the Out-of-Plane Optical Response of the Nodal-Line Semimetal ZrSiS.
Physical Review Letters. 2021 Aug 11;127(7):076402.
doi: 10.1103/PhysRevLett.127.076402
Averyanov DV, Liu P, Sokolov IS, Parfenov OE, Karateev IA, Di Sante D, Franchini C, Tokmachev AM, Storchak VG.
Nanoscale synthesis of ionic analogues of bilayer silicene with high carrier mobility.
Journal of Materials Chemistry C. 2021 Jul 21;9(27):8545-8551 . Epub 2021 May 24.
doi: 10.1039/d1tc01951a
Varrassi L, Liu P, Ergönenc Yavas Z, Bokdam M, Kresse G, Franchini C.
Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation.
Physical Review Materials. 2021 Jul 9;5(7):074601.
doi: 10.1103/PhysRevMaterials.5.074601
Franchini C, Reticcioli M, Setvín M, Diebold U.
Polarons in materials.
Nature Reviews Materials. 2021 Jul;6(7):560–586. Epub 2021 Mar 19.
doi: 10.1038/s41578-021-00289-w
Dirnberger D, Kresse G, Franchini C, Reticcioli M.
Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions.
Journal of Physical Chemistry C. 2021 Jun 17;125(23):12921–12928.
doi: 10.1021/acs.jpcc.1c02318
Liu P, Franchini C.
Advanced First-Principle Modeling of RelativisticRuddlesden—Popper Strontium Iridates.
Applied Sciences (Switzerland). 2021 Mar 2;11(6):2527.
doi: 10.3390/app11062527
Fiore Mosca D, Pourovskii LV, Kim BH, Liu P, Sanna S, Boscherini F, Khmelevskyi S, Franchini C.
Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff= 3/2 insulator.
Physical Review B. 2021 Mar 1;103(10):104401.
doi: 10.1103/PhysRevB.103.104401
Hulva J, Meier M, Bliem R, Jakub Z, Kraushofer F, Schmid M, Diebold U, Franchini C, Parkinson GS.
Unraveling CO adsorption on model single-atom catalysts.
Science. 2021 Jan 22;371(6527):375-379.
doi: 10.1126/science.abe5757
Ellinger F, Franchini C, Bellini V.
Magnetic 3d adatoms on free-standing and Ni(111)-supported graphene. Physical Review Materials. 2021 Jan 12;5(1):014406.
doi: 10.1103/PhysRevMaterials.5.014406
2020
Springer D, Kim B, Liu P, Khmelevskyi S, Adler S, Capone M, Sangiovanni G, Franchini C, Toschi A.
Osmates on the Verge of a Hund’s-Mott Transition: The Different Fates of NaOsO3 and LiOsO3.
Physical Review Letters. 2020 Oct 16;125(16):166402.
doi: 10.1103/PhysRevLett.125.166402
Sereika R, Liu P, Kim B, Kim S, Zhang J, Chen B, Yamaura K, Park C, Franchini C, Ding Y, Mao H-K.
Aberrant electronic and structural alterations in pressure tuned perovskite NaOsO3.
npj Quantum Materials. 2020 Sep 16;5(1):66.
doi: 10.1038/s41535-020-00269-3
Zagler G, Reticcioli M, Mangler C, Scheinecker D, Franchini C, Kotakoski J.
CuAu, a hexagonal two-dimensional metal.
2D Materials. 2020 Aug 10;7(4):045017.
doi: 10.1088/2053-1583/ab9c39
Kesavan JK, Fiore Mosca D, Sanna S, Borgatti F, Schuck G, Tran PM, Woodward PM, Mitrovic VF, Franchini C, Boscherini F.
Doping Evolution of the Local Electronic and Structural Properties of the Double Perovskite Ba2Na1-xCaxOsO6.
Journal of Physical Chemistry C. 2020 Jul 8;124(30):16577-16585.
doi: 10.1021/acs.jpcc.0c04807
Sokolović I, Reticcioli M, Čalkovský M, Wagner M, Schmid M, Franchini C, Diebold U, Setvín M.
Resolving the adsorption of molecular O2 on the rutile TiO2(110) surface by noncontact atomic force microscopy.
Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2020 Jun 30;117(26):14827-14837.
doi: 10.1073/pnas.1922452117
Kim B, Khmelevskyi S, Franchini C, Mazin II, Kim K.
SrRuO3-SrTiO3 heterostructure as a possible platform for studying unconventional superconductivity in Sr2RuO4.
Physical Review B. 2020 Jun 8;101(22):220502.
doi: 10.1103/PhysRevB.101.220502
Muhammad Z, Liu P, Ahmad R, Asadabadi SJ, Franchini C, Ahmad I.
Tunable relativistic quasiparticle electronic and excitonic behavior of the FAPb(I1-xBrx)3 alloy.
Physical Chemistry Chemical Physics. 2020 Jun 7;22(21):11943-11955.
doi: 10.1039/d0cp00496k
Engel M, Marsman M, Franchini C, Kresse G.
Electron-phonon interactions using the projector augmented-wave method and Wannier functions.
Physical Review B. 2020 May 1;101(18):184302.
doi: 10.1103/PhysRevB.101.184302
Liu P, He J, Kim B, Khmelevskyi S, Toschi A, Kresse G, Franchini C.
Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3.
Physical Review Materials. 2020 Apr 15;4(4):045001.
doi: 10.1103/PhysRevMaterials.4.045001
Fuchs M, Liu P, Schwemmer T, Sangiovanni G, Thomale R, Franchini C, Di Sante D.
Kagome metal-organic frameworks as a platform for strongly correlated electrons.
Journal of Physics: Materials. 2020 Apr;3(2):025001.
doi: 10.1088/2515-7639/ab713b
Klimin S, Tempere J, Devreese JT, Franchini C, Kresse G.
Optical Response of an Interacting Polaron Gas in Strongly Polar Crystals.
Applied Sciences. 2020 Mar;10(6):2059.
doi: 10.3390/app10062059
Ryan PTP, Meier M, Jakub Z, Balajka J, Hulva J, Payne DJ, Lee TL, Franchini C, Allegretti F, Parkinson GS, Duncan DA.
Probing structural changes upon carbon monoxide coordination to single metal adatoms.
Journal of Chemical Physics. 2020 Feb 7;152(5):051102.
doi: 10.1063/1.5137904
Bernardini F, Boeri L, Floris A, Franchini C, Profeta G, Sanna A.
Special issue on novel superconducting and magnetic materials.
Journal of Physics: Condensed Matter. 2020 Jan 23;32(4):040401.
doi: 10.1088/1361-648X/ab4cbe
Liu P, Franchini C, Marsman M, Kresse G.
Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO.
Journal of Physics: Condensed Matter. 2020 Jan 1;32(1):015502. 015502. Epub 2019 Oct 11.
doi: 10.1088/1361-648X/ab4150
Reticcioli M, Diebold U, Kresse G, Franchini C.
Small Polarons in Transition Metal Oxides.
In Handbook of Materials Modeling: Applications: Current and Emerging Materials, Second Edition. Springer International Publishing AG . 2020. p. 1035-1073
doi: 10.1007/978-3-319-44680-6_52
2019
Belviso F, Claerbout VEP, Comas-Vives A, Dalal NS, Fan FR, Filippetti A et al.
Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications.
Inorganic Chemistry. 2019 Nov 18;58(22):14939-14980.
doi: 10.1021/acs.inorgchem.9b01785
Jia F, Kresse G, Franchini C, Liu P, Wang J, Stroppa A et al.
Cubic and tetragonal perovskites from the random phase approximation.
Physical Review Materials. 2019 Oct 2;3(10):103801.
doi: 10.1103/PhysRevMaterials.3.103801
Jakub Z, Hulva J, Meier M, Bliem R, Kraushofer F, Setvin M et al.
Local Structure and Coordination Define Adsorption in a Model Ir1/Fe3O4 Single-Atom Catalyst.
Angewandte Chemie (International Edition). 2019 Sep 23;58(39):13961-13968.
doi: 10.1002/anie.201907536
Khan SA, Rehman G, Ahmad I, Maqbool M, Franchini C, Amin B.
Intriguing electronic and optical properties of M2CX2 (M = Mo, W; X = O, F) MXenes and their van der Waals heterostructures.
Chemical Physics Letters. 2019 Sep 16;731:136614.
doi: 10.1016/j.cplett.2019.136614
Klimin SN, Tempere J, Devreese JT, He J, Franchini C, Kresse G.
Superconductivity in SrTiO3: Dielectric Function Method for Non-Parabolic Bands.
Journal of Superconductivity and Novel Magnetism. 2019 Sep 1;32(9):2739-2744.
doi: 10.1007/s10948-019-5029-0
Dudarev SL, Liu P, Andersson DA, Stanek CR, Ozaki T, Franchini C.
Parametrization of LSDA+U for noncollinear magnetic configurations: Multipolar magnetism in UO2.
Physical Review Materials. 2019 Aug 19;3(8):083802.
doi: 10.1103/PhysRevMaterials.3.083802
Bourgund A, Lechner BAJ, Meier M, Franchini C, Parkinson GS, Heiz U et al.
Influence of Local Defects on the Dynamics of O-H Bond Breaking and Formation on a Magnetite Surface.
Journal of Physical Chemistry C. 2019 Aug 15;123(32):19742-19747.
doi: 10.1021/acs.jpcc.9b05547
Ulreich M, Boatner LA, Sokolovic I, Reticcioli M, Stoeger B, Poelzleitner F et al.
Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy.
Physical Review Materials. 2019 Jul 24;3(7):075004.
doi: 10.1103/PhysRevMaterials.3.075004
Ma JZ, Nie SM, Yi CJ, Jandke J, Shang T, Yao MY et al.
Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd2As2.
Science Advances. 2019 Jul 12;5(7):4718.
doi: 10.1126/sciadv.aaw4718
Dobrovits S, Kim B, Reticcioli M, Toschi A, Khmelevskyi S, Franchini C.
Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO3.
Journal of Physics: Condensed Matter. 2019 Jun 19;31(24):244002.
doi: 10.1088/1361-648X/ab0dc4
Hampel A, Liu P, Franchini C, Ederer C.
Energetics of the coupled electronic–structural transition in the rare-earth nickelates.
npj Quantum Materials. 2019 Feb 6;4(1):5.
doi: 10.1038/s41535-019-0145-4
Reticcioli M, Sokolovic I, Schmid M, Diebold U, Setvin M, Franchini C.
Interplay between Adsorbates and Polarons: CO on Rutile TiO2(110).
Physical Review Letters. 2019 Jan 9;122(1):016805.
doi: 10.1103/PhysRevLett.122.016805
Reticcioli M, Diebold U, Kresse G, Franchini C.
Small Polarons in Transition Metal Oxides.
In Handbook of Materials Modeling. Springer. 2019 Epub 2018 Dec 26.
doi: 10.1007/978-3-319-50257-1_52-1
2018
Smolyanyuk A, Franchini C, Boeri L.
Ab initio study of ABiO(3) (A = Ba, Sr, Ca) under high pressure.
Physical Review B. 2018 Sep 27;98(11):115158.
doi: 10.1103/PhysRevB.98.115158
Riva M, Kubicek M, Hao X, Franceschi G, Gerhold S, Schmid M et al.
Influence of surface atomic structure demonstrated on oxygen incorporation mechanism at a model perovskite oxide.
Nature Communications. 2018 Sep 13;9(1):3710.
doi: 10.1038/s41467-018-05685-5
Kim B, Liu P, Tomczak JM, Franchini C.
Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites. Physical Review B. 2018 Aug 16;98(7):075130.
doi: 10.1103/PhysRevB.98.075130
Liu P, Kim B, Chen X-Q, Sarma DD, Kresse G, Franchini C.
Relativistic GW +BSE study of the optical properties of Ruddlesden-Popper iridates.
Physical Review Materials. 2018 Jul 31;2(7):075003.
doi: 10.1103/PhysRevMaterials.2.075003
Reticcioli M, Setvin M, Schmid M, Diebold U, Franchini C.
Formation and dynamics of small polarons on the rutile TiO2(110) surface.
Physical Review B. 2018 Jul 20;98(4):045306.
doi: 10.1103/PhysRevB.98.045306
Ryan PTP, Jakub Z, Balajka J, Hulva J, Meier M, Küchle JT et al.
Direct measurement of Ni incorporation into Fe3O4(001).
Physical Chemistry Chemical Physics. 2018 Jun 28;20(24):16469-16476.
doi: 10.1039/c8cp02516a
Meier M, Hulva J, Jakub Z, Pavelec J, Setvin M, Bliem R et al.
Water agglomerates on Fe3O4(001).
Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2018 Jun 19;115(25):E5642-E5650.
doi: 10.1073/pnas.1801661115
Hahn T, Klimin S, Tempere J, Devreese JT, Franchini C.
Diagrammatic Monte Carlo study of Fröhlich polaron dispersion in two and three dimensions.
Physical Review B. 2018 Apr 20;97(13):134305.
doi: 10.1103/PhysRevB.97.134305
Meier M, Jakub Z, Balajka J, Hulva J, Bliem R, Thakur PK et al.
Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory. Nanoscale. 2018 Feb 7;10(5):2226-2230.
doi: 10.1039/c7nr07319d
Ergönenc Z, Kim B, Liu P, Kresse G, Franchini C.
Converged GW quasiparticle energies for transition metal oxide perovskites.
Physical Review Materials. 2018 Feb 5;2(2):024601.
doi: 10.1103/PhysRevMaterials.2.024601
He J, Di Sante D, Li R, Chen X-Q, Rondinelli JM, Franchini C.
Tunable metal-insulator transition, Rashba effect and Weyl Fermions in a relativistic charge-ordered ferroelectric oxide.
Nature Communications. 2018 Feb 5;9:492.
doi: 10.1038/s41467-017-02814-4
Setvin M, Reticcioli M, Poelzleitner F, Hulva J, Schmid M, Boatner LA et al.
Polarity compensation mechanisms on the perovskite surface KTaO3(001).
Science. 2018 Feb 2;359(6375):572-575.
doi: 10.1126/science.aar2287
2017
Kim B, Khmelevskyi S, Mohn P, Franchini C.
Competing magnetic interactions in a spin-1/2 square lattice: Hidden order in Sr2VO4.
Physical Review B. 2017 Nov 8;96(18):180405.
doi: 10.1103/PhysRevB.96.180405
He J, Franchini C.
Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors.
Journal of Physics Condensed Matter. 2017 Oct 20;29(45):454004.
doi: 10.1088/1361-648X/aa867e
Hu S, Gao H, Qi Y, Tao Y, Li Y, Reimers JR et al.
Dipole Order in Halide Perovskites: Polarization and Rashba Band Splittings.
The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2017 Oct 19;121(41):23045-23054.
doi: 10.1021/acs.jpcc.7b05929
Reticcioli M, Setvin M, Hao X, Flauger P, Kresse G, Schmid M et al.
Polaron-Driven Surface Reconstructions.
Physical Review X. 2017 Sep 25;7(3):031053.
doi: 10.1103/PhysRevX.7.031053
Govinda S, Kore BP, Bokdam M, Mahale P, Kumar A, Pal S et al.
Behavior of Methylammonium Dipoles in MAPbX(3) (X = Br and I).
The Journal of Physical Chemistry Letters. 2017 Sep 7;8(17):4113-4121.
doi: 10.1021/acs.jpclett.7b01740
Di Sante D, Das PK, Bigi C, Ergönenc Z, N. G, Krieger JA et al.
Three-Dimensional Electronic Structure of the Type-II Weyl Semimetal WTe2.
Physical Review Letters. 2017 Jul 14;119(2):026403.
doi: 10.1103/PhysRevLett.119.026403
Smolyanyuk A, Boeri L, Franchini C.
Ab initio prediction of the high-pressure phase diagram of BaBiO3.
Physical Review B. 2017 Jul 5;96(3):035103.
doi: 10.1103/PhysRevB.96.035103
Reticcioli M, Profeta G, Franchini C, Continenza A.
Ru doping in iron-based pnictides: The “unfolded” dominant role of structural effects for superconductivity.
Physical Review B. 2017 Jun 20;95(21):214510.
doi: 10.1103/PhysRevB.95.214510
He J, Franchini C, Rondinelli JM.
Ferroelectric Oxides with Strong Visible-Light Absorption from Charge Ordering.
Chemistry of Materials. 2017 Mar 28;29(6):2445–2451. Epub 2016 Oct 26.
doi: 10.1021/acs.chemmater.6b03486
Kim B, Liu P, Franchini C.
Dimensionality-strain phase diagram of strontium iridates.
Physical Review B. 2017 Mar 7;95(11):115111.
doi: 10.1103/PhysRevB.95.115111
Kim B, Liu P, Franchini C.
Magnetic properties of bilayer Sr3Ir2O7: role of epitaxial strain and oxygen vacancies.
Physical Review B. 2017 Jan 6;95(2):024406.
doi: 10.1103/PhysRevB.95.024406
Kim B, Khmelevskyi S, Mazin II, Agterberg DF, Franchini C.
Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr2RuO4. npj Quantum Materials. 2017;2(1):37.
doi: 10.1038/s41535-017-0041-8
2016
Lahnsteiner J, Kresse G, Kumar A, Sarma DD, Franchini C, Bokdam M.
Room Temperature Dynamic Correlation between Methylammonium Molecules in Lead-Iodine Based Perovskites: an Ab-initio Molecular Dynamics Perspective.
Physical Review B. 2016 Dec 28;94(21):214114 .
doi: 10.1103/PhysRevB.94.214114
Liu P, Reticcioli M, Kim B, Continenza A, Kresse G, Sarma DD et al.
Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique.
Physical Review B. 2016 Nov 28;94(19):195145.
doi: 10.1103/PhysRevB.94.195145
Li R, Xu Y, He J, Ullah S, Li J, Liu J-M, Dianzhong Li, Franchini, Weng H , Chen X-Q.
Weyl Ferroelectric Semimetal.
2016 Oct 23
arxiv:1610.07142
Bokdam M, Sander T, Stroppa A, Picozzi S, Sarma DD, Franchini C, Kresse G.
Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites.
Scientific Reports. 2016 Jun 28;6:28618.
doi: 10.1038/srep28618
An H, Han JY, Kim B, Song J, Jeong SY, Franchini C, Bark CW, Lee S.
Large enhancement of the photovoltaic effect in ferroelectric complex oxides through bandgap reduction. Scientific Reports. 2016 Jun 17;6:28313.
doi: 10.1038/srep28313
Reticcioli M, Profeta G, Franchini C, Continenza A.
Effective band structure of Ru-doped BaFe2As2.
Journal of Physics: Conference Series. 2016 Mar 1;689(1):012027.
doi: 10.1088/1742-6596/689/1/012027
Kováčik R, Murthy SS, Quiroga CE, Ederer C, Franchini C.
Combined first-principles and model Hamiltonian study of the perovskite series RMnO3 (R = La,Pr,Nd,Sm,Eu, and Gd).
Physical Review B. 2016 Feb 19;93(7):075139.
doi: 10.1103/PhysRevB.93.075139
He J, Franchini C, Rondinelli JM.
Lithium Niobate-Type Oxides as Visible Light Photovoltaic Materials.
Chemistry of Materials. 2016 Jan 12;28(1):25–29. Epub 2015 Dec 8.
doi: 10.1021/acs.chemmater.5b03356
Moses PG, Janotti A, Franchini C, Kresse G, Van de Walle CG.
Donor defects and small polarons on the TiO2(110) surface.
Journal of Applied Physics. 2016;119(18):181503.
doi: 10.1063/1.4948239
Kim B, Liu P, Ergönenc Z, Toschi A, Khmelevskyi S, Franchini C.
Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO3.
Physical Review B. 2016;94(24):241113.
doi: 10.1103/PhysRevB.94.241113
2015
Liu P, Khmelevskyi S, Kim B, Marsman M, Li D, Chen X-Q, Sarma DD, Kresse G, Franchini C.
Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT.
Physical Review B. 2015 Aug 19;92(5):054428.
doi: 10.1103/PhysRevB.92.054428
Hao X, Xu Y, Franchini C, Gao F.
Covalent effects in magnetic ferroelectrics MnMO3 (M = Ti, Sn).
Physica Status Solidi. B: Basic Research. 2015 Mar;252(3):626-634.
doi: 10.1002/pssb.201451476
Amann P, Cordin M, Goetsch T, Menzel A, Bertel E, Redinger, Franchini C.
Halogen Phases on Pd(110): Compression Structures, Domain Walls, and Corrosion.
The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2015 Feb 19;119(7):3613-3623. doi: 10.1021/jp512268u
Hao X, Wang Z, Schmid M, Diebold U, Franchini C.
Coexistence of trapped and free excess electrons in SrTiO3.
Physical Review B. 2015 Feb 12;91(8):085204.
doi: 10.1103/PhysRevB.91.085204
2014
Stroppa A, Di Sante D, Barone P, Bokdam M, Kresse G, Franchini C, Whangbo M-H, Picozzi S.
Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites. Nature Communications. 2014 Dec 23;5:5900.
doi: 10.1038/ncomms6900
Setvin M, Franchini C, Hao X, Daniel B, Schmid MA, Kresse G, Diebold U.
Small and Large Polarons in TiO2 Rutile and anatase.
2014 Sep 1.
Wang Z, Hao X, Gerhold S, Mares P, Wagner M, Bliem R, Schulte K, Schmid M, Franchini C, Diebold U.
Stabilizing Single Ni Adatoms on a Two-Dimensional Porous Titania Overlayer at the SrTiO3(110) Surface. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014 Aug 28;118(34):19904-19909.
doi: 10.1021/jp506234r
Setvin M, Franchini C, Hao X, Schmid M, Janotti A, Kaltak M, Van de Walle CG, Kresse G, Diebold U.
Direct View at Excess Electrons in TiO2 Rutile and Anatase.
Physical Review Letters. 2014 Aug 18;113(8):086402.
doi: 10.1103/PhysRevLett.113.086402
Wang Z, Hao X, Gerhold S, Schmid M, Franchini C, Diebold U.
Vacancy clusters at domain boundaries and band bending at the SrTiO3(110) surface.
Physical Review B. 2014 Jul 23;90(3):035436.
doi: 10.1103/PhysRevB.90.035436
He J, Franchini C.
Erratum: Screened hybrid functional applied to 3d0→3d8 transition-metal perovskites LaM O3 (M=Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties (Physical Review B – Condensed Matter and Materials Physics (2012) 86 (235117)).
Physical Review B. 2014 Jul 22;90(3):039907.
doi: 10.1103/PhysRevB.90.039907
Franchini C.
Hybrid functionals applied to perovskites.
Journal of Physics: Condensed Matter. 2014 Jun 25;26(25):253202.
doi: 10.1088/0953-8984/26/25/253202
Geiger P, Dellago C, Macher M, Franchini C, Kresse G, Bernard J, Stern JN, Loerting T.
Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations.
The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014 May 22;118(20):10989-10997.
doi: 10.1021/jp500324x
Setvin M, Hao X, Daniel B, Pavelec J, Novotny Z, Parkinson GS, Schmid M, Kresse G, Franchini C, Diebold U.
Charge Trapping at the Step Edges of TiO2 Anatase (101).
Angewandte Chemie (International Edition). 2014 Apr 25;53(18):4714-4716.
doi: 10.1002/anie.201309796
Setvin M, Franchini C, Hao X, Daniel B, Schmid MA, Kresse G et al.
Small and Large Polarons in TiO2 Rutile and anatase.
2014 Mar 20.
Wang Z, Zhong Z, Hao X, Gerhold S, Stoeger B, Schmid M, Sánchez-Barriga J, Varykhalov A, Franchini C, Held K, Diebold U.
Anisotropic two-dimensional electron gas at SrTiO3(110).
Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2014 Mar 18;111(11):3933-3937.
doi: 10.1073/pnas.1318304111
Wang Z, Zhong Z, Hao X, Gerhold S, Stöger B, Schmid MA et al.
Anisotropic two-dimensional electron gas at SrTiO3(110) protected by its native overlayer.
2014 Mar 17.
Cordin M, Lechner BAJ, Duerrbeck S, Menzel A, Bertel E, Redinger J, Franchini C.
Experimental observation of defect pair separation triggering phase transitions.
Scientific Reports. 2014 Mar 12;4:4110.
doi: 10.1038/srep04110
Macher M, Klimes J, Franchini C, Kresse G.
The random phase approximation applied to ice.
Journal of Chemical Physics. 2014 Feb 28;140(8):084502.
doi: 10.1063/1.4865748
He J, Hummer K, Franchini C.
Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS2, MoSe2, WS2, and WSe2.
Physical Review B. 2014 Feb 10;89(7):075409.
doi: 10.1103/PhysRevB.89.075409
Hao XF, Stroppa A, Barone P, Filippetti A, Franchini C, Picozzi S.
Structural and ferroelectric transitions in magnetic nickelate PbNiO3.
New Journal of Physics. 2014 Jan 30;16:015030.
doi: 10.1088/1367-2630/16/1/015030
He J, Franchini C.
Structural determination and electronic properties of the 4d perovskite SrPdO3.
Physical Review B. 2014 Jan 6;89(4):045104.
doi: 10.1103/PhysRevB.89.045104
Oberkalmsteiner N, Cordin M, Duerrbeck S, Bertel E, Redinger J, Franchini C.
Degenerate Phases of Iodine on Pt(110) at Half-Monolayer Coverage.
The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014;118(51):29919-29927.
doi: 10.1021/jp509687b
2013
Sun Y, Zhong Z, Shirakawa T, Franchini C, Li D, Li Y et al.
Rocksalt SnS and SnSe: Native topological crystalline insulators.
Physical Review B. 2013 Dec 19;88(23):235122.
doi: 10.1103/PhysRevB.88.235122
Wang Z, Hao X, Gerhold S, Novotny Z, Franchini C, McDermott E et al.
Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO3(110)-(4 × 1).
The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2013 Nov 25;117(49):26060-26069.
doi: 10.1021/jp407889h
Janotti A, Franchini C, Varley JB, Kresse G, Van de Walle CG.
Dual behavior of excess electrons in rutile TiO2.
Physica Status Solidi. Rapid Research Letters. 2013 Mar 1;7(3):199-203.
doi: 10.1002/pssr.201206464
Wu G, Chen H, Sun Y, Li X, Cui P, Franchini C et al.
Tuning the vertical location of helical surface states in topological insulator heterostructures via dual-proximity effects.
Scientific Reports. 2013 Feb 6;3:1233.
doi: 10.1038/srep01233
Xu Y, Hao X, Franchini C, Gao F.
Structural, Electronic, and Ferroelectric Properties of Compressed CdPbO3 Polymorphs.
Inorganic Chemistry. 2013 Jan 21;52(2):1032-1039.
doi: 10.1021/ic302298s
2012
He J, Franchini C.
Screened hybrid functional applied to 3d(0)-> 3d(8) transition-metal perovskites LaMO3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties. Physical Review B. 2012 Dec 13;86(23):235117.
doi: 10.1103/PhysRevB.86.235117
Hao X, Stroppa A, Picozzi S, Filippetti A, Franchini C.
Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study.
Physical Review B. 2012 Jul 30;86(1):014116.
doi: 10.1103/PhysRevB.86.014116
Wang Z, Sun Y, Chen X-Q, Franchini C, Xu G, Weng H et al.
Dirac semimetal and topological phase transitions in A(3)Bi (A = Na, K, Rb).
Physical Review B. 2012 May 22;85(19):195320.
doi: 10.1103/PhysRevB.85.195320
Cordin M, Amann P, Menzel A, Bertel E, Baranov M, Diehl S et al.
Comment on “Cleavage surface of the BaFe2-xCoxAs2 and FeySe1-xTex superconductors: A combined STM plus LEED study”.
Physical Review B. 2012;86(16):167401.
doi: 10.1103/PhysRevB.86.167401
Franchini C, Allegretti F.
Low Dimensionality and Epitaxial Stabilization in Metal-Supported Oxide Nanostructures: Mnx Oy on Pd(100) Mnx Oy.
In Functional Metal Oxide Nanostructures. Springer New York LLC. 2012. p. 209-237. (Springer Series in Materials Sciences).
doi: 10.1007/978-1-4419-9931-3_10
Franchini C, Kovácik R, Marsman M, Sathyanarayana Murthy S, He J, Ederer C et al.
Maximally localized Wannier functions in LaMnO3 within PBE plus U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for e(g) perovskites. Journal of Physics: Condensed Matter. 2012;24(23):235602.
doi: 10.1088/0953-8984/24/23/235602
Franchini C, Janotti A, Varley JB, Van de Walle CG.
Role of self-trapping in luminescence and p-type conductivity of wide-band-gap oxides.
Physical Review B. 2012;85(8):081109(R).
doi: 10.1103/PhysRevB.85.081109
He J, Chen M, Chen X-Q, Franchini C.
Structural transitions and transport-half-metallic ferromagnetism in LaMnO3 at elevated pressure. Physical Review B. 2012;85(19):195135.
doi: 10.1103/PhysRevB.85.195135
Franchini C, Li F, Surnev SL, Podloucky R, Allegretti F, Netzer FP.
Tailor-made ultrathin manganese oxide nanostripes: ‘magic widths’ on Pd(1 1 N) terraces.
Journal of Physics: Condensed Matter. 2012;24(4):042001.
doi: 10.1088/0953-8984/24/4/042001
2011
Niu H, Wei P, Sun Y, Chen X-Q, Franchini C, Li DZ et al.
Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon.
Applied Physics Letters. 2011;99(3):031901.
doi: 10.1063/1.3610996
Franchini C, Archer T, He J, Chen X-Q, Filippetti A, Sanvito S.
Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba).
Physical Review B. 2011;83(22):220402(R).
doi: 10.1103/PhysRevB.83.220402
Archer T, Pemmaraju CD, Sanvito S, Franchini C, He J, Filippetti A et al.
Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods.
Physical Review B. 2011;84(11):115114.
doi: 10.1103/PhysRevB.84.115114
Chen X-Q, Niu H, Franchini C, Li DZ, Li Y.
Hardness of T-carbon: Density functional theory calculations.
Physical Review B. 2011;84(12):121405(R).
doi: 10.1103/PhysRevB.84.121405
Sun Y, Chen X-Q, Franchini C, Li D, Yunoki S, Li Y et al.
Strain-driven onset of nontrivial topological insulating states in Zintl Sr(2)X compounds (X = Pb, Sn). Physical Review B. 2011;84(16):165127.
doi: 10.1103/PhysRevB.84.165127
Franchini C, Chen X-Q, Podloucky R.
Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study.
Journal of Physics: Condensed Matter. 2011;23(4):045004.
doi: 10.1088/0953-8984/23/4/045004
2010
Amann P, Cordin M, Braun C, Lechner BAJ, Menzel A, Bertel E et al.
Electronically driven phase transitions in a quasi-one-dimensional adsorbate system.
European Physical Journal B. 2010;75(1):15-22.
doi: 10.1140/epjb/e2010-00026-5
Profeta G, Franchini C, Gamalath KAILW, Continenza A.
First-principles investigation of BaFe2As2(001).
Physical Review B. 2010;82(19):195407.
doi: 10.1103/PhysRevB.82.195407
Cordin M, Lechner BAJ, Amann P, Menzel A, Bertel E, Franchini C et al.
Phase transitions driven by competing interactions in low-dimensional systems.
Europhysics Letters. 2010;92(2):26004 .
doi: 10.1209/0295-5075/92/26004
Chen X-Q, Fu CL, Franchini C.
Polymeric forms of carbon in dense lithium carbide.
Journal of Physics: Condensed Matter. 2010;22(29):292201.
doi: 10.1088/0953-8984/22/29/292201
Allegretti F, Parteder G, Gragnaniello L, Surnev SL, Netzer FP, Barolo A et al.
Strained c(4 x 2) CoO(100)-like monolayer on Pd(100): Experiment and theory.
Surface Science. 2010;604(5-6):529-534.
doi: 10.1016/j.susc.2009.12.018
Franchini C, Sanna A, Marsman M, Kresse G.
Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3: A hybrid functional and self-consistent GW + vertex-corrections study.
Physical Review B. 2010;81(8):085213.
doi: 10.1103/PhysRevB.81.085213
2009
Dona E, Cordin M, Deisl C, Bertel E, Franchini C, Zucca R et al.
Halogen-Induced Corrosion of Platinum.
Journal of the American Chemical Society. 2009;131(8):2827-2829.
doi: 10.1021/ja809674n
Chen X-Q, Fu CL, Franchini C, Podloucky R.
Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO. Physical Review B. 2009;80(9):094527.
doi: 10.1103/PhysRevB.80.094527
Franchini C, Zabloudil J, Podloucky R, Allegretti F, Li F, Surnev SL et al.
Interplay between magnetic, electronic, and vibrational effects in monolayer Mn3O4 grown on Pd(100). Journal of Chemical Physics. 2009;130(12):124707.
doi: 10.1063/1.3097957
Franchini C, Kresse G, Podloucky R.
Polaronic Hole Trapping in Doped BaBiO3.
Physical Review Letters. 2009;102(25):256402.
doi: 10.1103/PhysRevLett.102.256402
Franchini C, Podloucky R, Allegretti F, Li F, Parteder G, Surnev SL et al.
Structural and vibrational properties of two-dimensional MnxOy layers on Pd(100): Experiments and density functional theory calculations.
Physical Review B. 2009;79(3):035420.
doi: 10.1103/PhysRevB.79.035420
Li F, Parteder G, Allegretti F, Franchini C, Podloucky R, Surnev SL et al.
Two-dimensional manganese oxide nanolayers on Pd(100): The surface phase diagram.
Journal of Physics: Condensed Matter. 2009;21(13):134008.
doi: 10.1088/0953-8984/21/13/134008
2007
Floris A, Sanna A, Lueders M, Profeta G, Lathiotakis NN, Marques MAL et al.
Superconducting properties of MgB2 from first principles.
Physica C: Superconductivity and its Applications. 2007 Jun 1;456(1-2):45-53.
doi: 10.1016/j.physc.2007.01.026
Bayer V, Franchini C, Podloucky R.
Ab initio study of the structural, electronic, and magnetic properties of MnO(100) and MnO(110).
Physical Review B. 2007;75(3):035404.
doi: 10.1103/PhysRevB.75.035404
Allegretti F, Franchini C, Bayer V, Leitner M, Parteder G, Xu B et al.
Epitaxial stabilization of MnO(111) overlayers on a Pd(100) surface.
Physical Review B. 2007;75(22):224120.
doi: 10.1103/PhysRevB.75.224120
Bayer V, Podloucky R, Franchini C, Allegretti F, Xu B, Parteder G et al.
Formation of Mn3O4(001) on MnO(001): Surface and interface structural stability.
Physical Review B. 2007;76(16):165428.
doi: 10.1103/PhysRevB.76.165428
Franchini C, Podloucky R, Paier J, Marsman M, Kresse G.
Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations.
Physical Review B. 2007;75(19):195128.
doi: 10.1103/PhysRevB.75.195128
2006
Sanna A, Franchini C, Floris A, Profeta G, Lathiotakis NN, Luders M et al.
Ab initio prediction of pressure-induced superconductivity in potassium.
Physical Review B. 2006 Apr;73(14):144512.
doi: 10.1103/PhysRevB.73.144512
Profeta G, Franchini C, Lathiotakis NN, Floris A, Sanna A, Marques MAL et al.
Superconductivity in lithium, potassium, and aluminum under extreme pressure: A first-principles study. Physical Review Letters. 2006 Feb 3;96(4):047003.
doi: 10.1103/PhysRevLett.96.047003
Franchini C, Bayer V, Podloucky R, Parteder G, Surnev SL, Netzer FP.
Density functional study of the polar MnO(111) surface.
Physical Review B. 2006;73(15):1-14.
doi: 10.1103/PhysRevB.73.155402
2005
Continenza A, Profeta G, Floris A, Franchini C, Massidda S, Lathiotakis NN et al.
Ab-initio computation of superconducting properties of elemental superconductors and MgB2.
Journal of Superconductivity. 2005 Nov;18(5-6):649-652.
doi: 10.1007/s10948-005-0052-8
Franchini C, Sanna A, Massidda S, Gauzzi A.
Chemical-pressure-induced modifications on the magnetic and electronic properties of Ba1-xSrxVS3. Europhysics Letters. 2005 Sep;71(6):952-958.
doi: 10.1209/epl/i2005-10182-3
Floris A, Profeta G, Lathiotakis NN, Luders M, Marques MAL, Franchini C et al.
Superconducting properties of MgB2 from first principles.
Physical Review Letters. 2005 Jan 28;94(3):037004.
doi: 10.1103/PhysRevLett.94.037004
Franchini C, Bayer V, Podloucky R, Paier J, Kresse G.
Density functional theory study of MnO by a hybrid functional approach.
Physical Review B. 2005;72(4):045132.
doi: 10.1103/PhysRevB.72.045132
2004
Sanna A, Franchini C, Massidda S, Gauzzi A.
Role of electronic correlations on the ground-state properties and on the pressure-induced metal-insulator transition in BaVS3.
Physical Review B. 2004 Dec;70(23):235102.
doi: 10.1103/PhysRevB.70.235102
Profeta G, Picozzi S, Continenza A, Franchini C.
First-stage Mn adsorption on clean Ge(111).
Physical Review B. 2004 Oct;70(15):155307.
doi: 10.1103/PhysRevB.70.155307
Deisl C, Swamy K, Memmel N, Bertel E, Franchini C, Schneider G et al.
(3×1)-Br/Pt(110) structure and the charge-density-wave-assisted c(2×2) to (3×1) phase transition.
Physical Review B. 2004 May;69(19):195405.
doi: 10.1103/PhysRevB.69.195405
Lampis N, Franchini C, Satta G, Geddo-Lehmann A, Massidda S.
Electronic structure of PbFe1/2Ta1/2O3: Crystallographic ordering and magnetic properties.
Physical Review B. 2004 Feb;69(6):064412.
doi: 10.1103/PhysRevB.69.064412
2003
Gauzzi A, Licci F, Barisic N, Calestani GL, Bolzoni F, Gilioli E et al.
Chemical pressure-induced ferromagnetism and stabilization of the metallic state in Ba1-xSrxVS3. International Journal of Modern Physics B. 2003 Aug 10;17(18-20):3503-3508.
doi: 10.1142/S0217979203021290
2002
Gauzzi A, Gilioli E, Licci F, Marezio M, Calestani G, Franchini C et al.
Structural, transport, and electronic properties of a layered dichalcogenide AuVS2 with semimetallic properties.
Physical Review B. 2002 Aug 15;66(8):085106.
doi: 10.1103/PhysRevB.66.085106
Blum P, Hammer L, Heinz K, Franchini C, Redinger J, Swamy K et al.
Structure of the c(2×2)-Br/Pt(110) surface.
Physical Review B. 2002 Apr 15;65(16):165408.
doi: 10.1103/PhysRevB.65.165408
2000
Franchini C, Massidda S, Continenza A, Gauzzi A.
Structural and electronic properties of Hg1-yMoyBa2CuO4+delta.
Physical Review B. 2000 Oct 1;62(13):9163-9171.
doi: 10.1103/PhysRevB.62.9163