Publications

172 entries « 1 of 4 »

2023

Celiberti, Lorenzo; Varrassi, Lorenzo; Franchini, Cesare

Pb9Cu(PO4)6O is a charge-transfer semiconductor Journal Article

In: Phys. Rev. B, vol. 108, 2023.

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Cai, Xuefen; Wei, Su-Huai; Deák, Peter; Franchini, Cesare; Li, Shu-Shen; Deng, Hui-Xiong

Band-gap trend of corundum oxides $ensuremathalphaphantomrule4.pt0extextensuremath-phantomrule4.pt0exM_2mathrmO_3$ ($M=mathrmCo$, Rh, Ir): An ab initio study Journal Article

In: Phys. Rev. B, vol. 108, iss. 7, pp. 075137, 2023.

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Cong, Rong; Garcia, Erick; Forino, Paola C.; Tassetti, Anna; Allodi, Giuseppe; Reyes, Arneil P.; Tran, Phoung M.; Woodward, Patrick M.; Franchini, Cesare; Sanna, Samuele; ćfi, Vesna F. Mitroviifmmode

Effects of charge doping on Mott insulator with strong spin-orbit coupling, $mathrmBa_2mathrmNa_1ensuremath-xmathrmCa_xmathrmOsO_6$ Journal Article

In: Phys. Rev. Mater., vol. 7, iss. 8, pp. 084409, 2023.

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Mosca, Dario Fiore; Schnait, Hermann; Celiberti, Lorenzo; Aichhorn, Markus; Franchini, Cesare

The Mott transition in the 5d$^1$ compound Ba$_2$NaOsO$_6:$ a DFT+DMFT study with PAW non-collinear projectors Journal Article

In: arXiv e-prints, pp. arXiv:2303.16560, 2023.

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Sante, D. Di; Kim, B.; Hanke, W.; Wehling, T.; Franchini, C.; Thomale, R.; Sangiovanni, G.

Electronic correlations and universal long-range scaling in kagome metals Journal Article

In: Physical Review Research, vol. 5, no. 1, 2023, (cited By 0).

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Kim, B.; Khmelevskyi, S.; Franchini, C.; Mazin, I. I.

Suppressed Fluctuations as the Origin of the Static Magnetic Order in Strained Sr2RuO4 Journal Article

In: Physical Review Letters, vol. 130, no. 2, 2023, (cited By 1).

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Corrias, M.; Papa, L.; Sokolović, I.; Birschitzky, V.; Gorfer, A.; Setvin, M.; Schmid, M.; Diebold, U.; Reticcioli, M.; Franchini, C.

Automated real-space lattice extraction for atomic force microscopy images Journal Article

In: Machine Learning: Science and Technology, vol. 4, no. 1, 2023, (cited By 0).

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Verdi, C.; Ranalli, L.; Franchini, C.; Kresse, G.

Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory Journal Article

In: Physical Review Materials, vol. 7, no. 3, 2023, (cited By 5).

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Ragni, S.; Hahn, T.; Zhang, Z.; Prokofév, N.; Kuklov, A.; Klimin, S.; Houtput, M.; Svistunov, B.; Tempere, J.; Nagaosa, N.; Franchini, C.; Mishchenko, A. S.

Polaron with quadratic electron-phonon interaction Journal Article

In: Physical Review B, vol. 107, no. 12, 2023, (cited By 0).

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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 Journal Article

In: Advanced Quantum Technologies, vol. 6, no. 4, 2023, (cited By 2).

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Kraushofer, F.; Meier, M.; Jakub, Z.; Hütner, J.; Balajka, J.; Hulva, J.; Schmid, M.; Franchini, C.; Diebold, U.; Parkinson, G. S.

Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe3O4(111) Journal Article

In: Journal of Physical Chemistry Letters, vol. 14, no. 13, pp. 3258-3265, 2023, (cited By 1).

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Yavas, Z. Ergönenç; Cevher, D.; Silis, H. T.; Cirpan, A.; Gülseren, O.; Franchini, C.

Experimental and Ab-Initio Investigation of the Electrical Conductivity of Emeraldine Salt Journal Article

In: Journal of Physical Chemistry C, vol. 127, no. 14, pp. 6813-6824, 2023, (cited By 0).

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Ellinger, F.; Shafiq, M.; Ahmad, I.; Reticcioli, M.; Franchini, C.

Small polaron formation on the Nb-doped SrTiO3 (001) surface Journal Article

In: Physical Review Materials, vol. 7, no. 6, 2023, (cited By 0).

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Shao, X.; Liu, P.; Franchini, C.; Xia, Y.; He, J.

Assessing the performance of exchange-correlation functionals on lattice constants of binary solids at room temperature within the quasiharmonic approximation Journal Article

In: Physical Review B, vol. 108, no. 2, 2023, (cited By 0).

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2022

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 FAPbI3 Journal Article

In: AIP Advances, vol. 12, no. 2, 2022, (cited By 0).

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Franchini, C.; Reticcioli, M.; Setvin, M.; Diebold, U.

Publisher Correction: Polarons in materials (Nature Reviews Materials, (2021), 6, 7, (560-586), 10.1038/s41578-021-00289-w) Journal Article

In: Nature Reviews Materials, vol. 7, no. 3, pp. 250, 2022, (cited By 1).

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Meier, M.; Hulva, J.; Jakub, Z.; Kraushofer, F.; Bobić, M.; Bliem, R.; Setvin, M.; Schmid, M.; Diebold, U.; Franchini, C.; Parkinson, G. S.

CO oxidation by Pt2/Fe3O4: Metastable dimer and support configurations facilitate lattice oxygen extraction Journal Article

In: Science Advances, vol. 8, no. 13, 2022, (cited By 10).

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Reticcioli, M.; Diebold, U.; Franchini, C.

Modeling polarons in density functional theory: Lessons learned from TiO2 Journal Article

In: Journal of Physics Condensed Matter, vol. 34, no. 20, 2022, (cited By 4).

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Mosca, D. Fiore; Pourovskii, L. V.; Franchini, C.

Modeling magnetic multipolar phases in density functional theory Journal Article

In: Physical Review B, vol. 106, no. 3, 2022, (cited By 1).

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Wang, Z.; Reticcioli, M.; Jakub, Z.; Sokolović, I.; Meier, M.; Boatner, L. A.; Schmid, M.; Parkinson, G. S.; Diebold, U.; Franchini, C.; Setvin, M.

Surface chemistry on a polarizable surface: Coupling of CO with KTaO3(001) Journal Article

In: Science Advances, vol. 8, no. 33, 2022, (cited By 1).

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Sante, D. Di; Medvidović, M.; Toschi, A.; Sangiovanni, G.; Franchini, C.; Sengupta, A. M.; Millis, A. J.

Deep Learning the Functional Renormalization Group Journal Article

In: Physical Review Letters, vol. 129, no. 13, 2022, (cited By 5).

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Sombut, P.; Puntscher, L.; Atzmueller, M.; Jakub, Z.; Reticcioli, M.; Meier, M.; Parkinson, G. S.; Franchini, C.

Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110) Journal Article

In: Topics in Catalysis, vol. 65, no. 17-18, pp. 1620-1630, 2022, (cited By 3).

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Sombut, P.; Puntscher, L.; Atzmueller, M.; Jakub, Z.; Reticcioli, M.; Meier, M.; Parkinson, G. S.; Franchini, C.

Correction: Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110) (Topics in Catalysis, (2022), 65, 17-18, (1620-1630), 10.1007/s11244-022-01651-0) Journal Article

In: Topics in Catalysis, vol. 65, no. 17-18, pp. 1631, 2022, (cited By 0).

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Birschitzky, V. C.; Ellinger, F.; Diebold, U.; Reticcioli, M.; Franchini, C.

Machine learning for exploring small polaron configurational space Journal Article

In: npj Computational Materials, vol. 8, no. 1, 2022, (cited By 1).

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Reticcioli, M.; Wang, Z.; Schmid, M.; Wrana, D.; Boatner, L. A.; Diebold, U.; Setvin, M.; Franchini, C.

Competing electronic states emerging on polar surfaces Journal Article

In: Nature Communications, vol. 13, no. 1, 2022, (cited By 3).

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2021

Ellinger, F.; Franchini, C.; Bellini, V.

Magnetic 3d adatoms on free-standing and Ni(111)-supported graphene Journal Article

In: Physical Review Materials, vol. 5, no. 1, 2021, (cited By 1).

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Hulva, J.; Meier, M.; Bliem, R.; Jakub, Z.; Kraushofer, F.; Schmid, M.; Diebold, U.; Franchini, C.; Parkinson, G. S.

Unraveling CO adsorption on model single-atom catalysts Journal Article

In: Science, vol. 371, no. 6527, pp. 375-379, 2021, (cited By 130).

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Mosca, D. Fiore; Pourovskii, L. V.; Kim, B. H.; Liu, P.; Sanna, S.; Boscherini, F.; Khmelevskyi, S.; Franchini, C.

Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff= 32 insulator Journal Article

In: Physical Review B, vol. 103, no. 10, 2021, (cited By 8).

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Liu, P.; Franchini, C.

Advanced first-principle modeling of relativistic ruddlesden—popper strontium iridates Journal Article

In: Applied Sciences (Switzerland), vol. 11, no. 6, 2021, (cited By 4).

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Dirnberger, D.; Kresse, G.; Franchini, C.; Reticcioli, M.

Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions Journal Article

In: Journal of Physical Chemistry C, vol. 125, no. 23, pp. 12921-12928, 2021, (cited By 8).

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Franchini, C.; Reticcioli, M.; Setvin, M.; Diebold, U.

Polarons in materials Journal Article

In: Nature Reviews Materials, vol. 6, no. 7, pp. 560-586, 2021, (cited By 179).

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Varrassi, L.; Liu, P.; Yavas, Z. E.; Bokdam, M.; Kresse, G.; Franchini, C.

Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation Journal Article

In: Physical Review Materials, vol. 5, no. 7, 2021, (cited By 6).

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Averyanov, D. V.; Liu, P.; Sokolov, I. S.; Parfenov, O. E.; Karateev, I. A.; Sante, D. Di; Franchini, C.; Tokmachev, A. M.; Storchak, V. G.

Nanoscale synthesis of ionic analogues of bilayer silicene with high carrier mobility Journal Article

In: Journal of Materials Chemistry C, vol. 9, no. 27, pp. 8545-8551, 2021, (cited By 3).

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Franchini, C.; Reticcioli, M.; Setvin, M.; Diebold, U.

Author Correction: Polarons in materials (Nature Reviews Materials, (2021), 6, 7, (560-586), 10.1038/s41578-021-00289-w) Journal Article

In: Nature Reviews Materials, vol. 6, no. 8, pp. 756, 2021, (cited By 4).

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Ebad-Allah, J.; Rojewski, S.; Vöst, M.; Eickerling, G.; Scherer, W.; Uykur, E.; Sankar, R.; Varrassi, L.; Franchini, C.; Ahn, K. -H.; Kuneš, J.; Kuntscher, C. A.

Pressure-Induced Excitations in the Out-of-Plane Optical Response of the Nodal-Line Semimetal ZrSiS Journal Article

In: Physical Review Letters, vol. 127, no. 7, 2021, (cited By 4).

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Hahn, T.; Nagaosa, N.; Franchini, C.; Mishchenko, A. S.

Diagrammatic quantum Monte Carlo study of an acoustic lattice polaron Journal Article

In: Physical Review B, vol. 104, no. 16, 2021, (cited By 2).

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Jakub, Z.; Meier, M.; Kraushofer, F.; Balajka, J.; Pavelec, J.; Schmid, M.; Franchini, C.; Diebold, U.; Parkinson, G. S.

Rapid oxygen exchange between hematite and water vapor Journal Article

In: Nature Communications, vol. 12, no. 1, 2021, (cited By 6).

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Pourovskii, L. V.; Mosca, D. F.; Franchini, C.

Ferro-octupolar Order and Low-Energy Excitations in d2 Double Perovskites of Osmium Journal Article

In: Physical Review Letters, vol. 127, no. 23, 2021, (cited By 8).

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2020

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 Article

In: Journal of Physics Condensed Matter, vol. 32, no. 1, 2020, (cited By 30).

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Bernardini, F.; Boeri, L.; Floris, A.; Franchini, C.; Profeta, G.; Sanna, A.

Special issue on novel superconducting and magnetic materials Journal Article

In: Journal of Physics Condensed Matter, vol. 32, no. 4, 2020, (cited By 0).

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Yildiz, B.; Franchini, C.; Yang, J.

Challenges and Opportunities in Modeling Oxides for Energy and Information Devices Book

2020, (cited By 1).

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Reticcioli, M.; Diebold, U.; Kresse, G.; Franchini, C.

Small Polarons in Transition Metal Oxides Book

2020, (cited By 1).

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Ryan, P. T. P.; Meier, M.; Jakub, Z.; Balajka, J.; Hulva, J.; Payne, D. J.; Lee, T. -L.; Franchini, C.; Allegretti, F.; Parkinson, G. S.; Duncan, D. A.

Probing structural changes upon carbon monoxide coordination to single metal adatoms Journal Article

In: Journal of Chemical Physics, vol. 152, no. 5, 2020, (cited By 4).

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Klimin, S.; Tempere, J.; Devreese, J. T.; Franchini, C.; Kresse, G.

Optical response of an interacting polaron gas in strongly polar crystals Journal Article

In: Applied Sciences (Switzerland), vol. 10, no. 6, 2020, (cited By 7).

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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 Journal Article

In: Physical Review Materials, vol. 4, no. 4, 2020, (cited By 11).

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Fuchs, M.; Liu, P.; Schwemmer, T.; Sangiovanni, G.; Thomale, R.; Franchini, C.; Sante, D. Di

Kagome metal-organic frameworks as a platform for strongly correlated electrons Journal Article

In: JPhys Materials, vol. 3, no. 2, 2020, (cited By 8).

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Engel, M.; Marsman, M.; Franchini, C.; Kresse, G.

Electron-phonon interactions using the projector augmented-wave method and Wannier functions Journal Article

In: Physical Review B, vol. 101, no. 18, 2020, (cited By 7).

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Kim, B.; Khmelevskyi, S.; Franchini, C.; Mazin, I. I.; Kim, K.

SrRuO3-SrTiO3 heterostructure as a possible platform for studying unconventional superconductivity in Sr2RuO4 Journal Article

In: Physical Review B, vol. 101, no. 22, 2020, (cited By 6).

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Muhammad, Z.; Liu, P.; Ahmad, R.; Asadabadi, S. Jalali; Franchini, C.; Ahmad, I.

Tunable relativistic quasiparticle electronic and excitonic behavior of the FAPb(I1−xBrx)3alloy Journal Article

In: Physical Chemistry Chemical Physics, vol. 22, no. 21, pp. 11943-11955, 2020, (cited By 17).

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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 Journal Article

In: Proceedings of the National Academy of Sciences of the United States of America, vol. 117, no. 26, pp. 14827-14837, 2020, (cited By 30).

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172 entries « 1 of 4 »