Publications

    Submitted

  1. Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation
    Lorenzo Varrassi, Peitao Liu, Ergonenc Yavas, Menno Bokdam, Georg Kresse, and Cesare Franchini
    submitted
    ArXiv

  2. Diagrammatic quantum Monte Carlo study of an acoustic lattice polaron
    Thomas Hahn, Naoto Nagaosa, Cesare Franchini, and Andrey S. Mishchenko
    submitted
    ArXiv

  3. Machine Learning for predicting small polaron configurational energies
    Viktor C. Birschitzky, Michele Reticcioli, Ulrike Diebold, and Cesare Franchini
    submitted

  4. Revealing the Quasiparticle Electronic and Excitonic Nature in Cubic, Tetragonal and Hexagonal Phases of FAPbI3
    Zeeshan Muhammd, Peitao Liu, Rashid Ahmad, Saeid Jalali Asadabadi, Cesare Franchini, Iftikhar Ahmad
    submitted

  5. Pressure-induced excitations in the out-of-plane optical response of the nodal-line semimetal ZrSiS
    J. Ebad-Allah, S. Rojewski, M. Vöst, G. Eickerling, W. Scherer, E. Uykur, R. Sankar, L. Varrassi, C. Franchini, K. Ahn, J. Kunes, C. A. Kuntscher,
    submitted

  6. Unexpectedly rapid oxygen exchange between hematite alpha-Fe2O3 and water: A cautionary tale for climate measurements
    Zdenek Jakub, Matthias Meier, Florian Kraushofer, Jan Balajka, Jiri Pavelec, Michael Schmid, Cesare Franchini, Ulrike Diebold, Gareth S. Parkinson
    submitted

  7. The driving force for charge ordering in rare earth nickelates
    Basudeb Mandal, Sagar Sarkar, Shishir Kumar Pandey, Priya Mahadevan, Cesare Franchini, A.J. Millis, D.D. Sarma
    Arxiv

  8. Published

  9. Electronic state unfolding for plane waves: energy bands, Fermi surfaces and spectral functions
    David Dirnberger, Georg Kresse, Cesare Franchini, and Michele Reticcioli
    ArXiv
    Journal of Physical Chemistry C, accepted

  10. Nanoscale synthesis of ionic analogues of bilayer silicene with high carrier mobility
    D. Averyanov, P. Liu, I. Sokolov, O. Parfenov, I. Karateev, D. Di Sante, C. Franchini, A. Tokmachev, V. Storchak
    Journal of Materials Chemistry C, accepted.

  11. Polarons in Materials
    Cesare Franchini, Michele Reticcioli, Martin Setvin, Ulrike Diebold
    Nature Review Materials (2021)
  12. DOI:10.1038/s41578-021-00289-w

  13. Advanced First-Principles Modeling of Relativistic Ruddlesden-Popper Strontium iridates
    P. Liu and C. Franchini
    Appl. Sci. 2021, 11(6), 2527
  14. DOI: 10.3390/app11062527

  15. Interplay between multipolar spin interactions, Jahn-Teller effect and electronic correlation in a Jeff=3/2 insulator
    Dario Fiore Mosca, Leonid V. Pourovskii, Beom Hyun Kim, Peitao Liu, Samuele Sanna, Federico Boscherini, Segii Khmelevskyi, Cesare Franchini
    ArXiv
    Physical Review B 103, 104401 (2021)
  16. DOI: 10.1103/PhysRevB.103.104401

  17. Magnetic 3d adatoms on free-standing and Ni(111)-supported graphene
    Florian Ellinger, Cesare Franchini, Valerio Bellini
    Phys. Rev. M 5, 014406 (2021)
  18. DOI: 10.1103/PhysRevMaterials.5.014406

  19. Unravelling CO Adsorption on Model Single-Atom Catalysts
    Jan Hulva, Matthias Meier, Roland Bliem, Zdenek Jakub, Florian Kraushofer, Michael Schmid, Ulrike Diebold, Cesare Franchini, Gareth S. Parkinson
    Science 371, 375 (2021)
  20. DOI:10.1126/science.abe5757

  21. Osmates on the verge of a Hund’s-Mott transition: The different fates of NaOsO3 and LiOsO3
    Daniel Springer, Bongjae Kim, Peitao Liu, Sergii Khmelevskyi, Massimo Capone, Giorgio Sangiovanni, Cesare Franchini, and Alessandro Toschi
    Phys. Rev. Lett. 125, 166402 (2020)
  22. DOI: 10.1103/PhysRevLett.125.166402

  23. Aberrant electronic and structural alterations in pressure tuned perovskite NaOsO3
    Raimundas Sereika, Peitao Liu, Bongjae Kim, Sooran Kim, Jianbo Zhang, Bijuan Chen, Kazunari Yamaura, Changyong Park, Cesare Franchini, Yang Ding, Ho-kwang Mao
    npj Quantum Materials volume 5, 66 (2020)
  24. DOI:10.1038/s41535-020-00269-3

  25. Doping evolution of the local electronic and structural properties of the double perovskite Ba2Na(1-x)Ca(x)OsO6
    Jagadesh Kopula Kesavan, Dario Fiore Mosca, Samuele Sanna, Francesco Borgatti, Götz Schuck, Phoung M. Tran, Patrick M. Woodward, Vesna F. Mitrovic, Cesare Franchini, and Federico Boscherini
    J. Phys. Chem. C 124, 30, 16577-16585 (2020)
  26. DOI: 10.1021/acs.jpcc.0c04807

  27. CuAu, a hexagonal two-dimensional metal
    Georg Zagler, Michele Reticcioli, Clemens Mangler, Daniel Scheinecker, Cesare Franchini, and Jani Kotakoski
    2D Mater. 7 045017 (2020)
  28. DOI: 10.1088/2053-1583/ab9c39

  29. Mimicking superconductivity of Sr2RuO4 through superlattice engineering
    Bongjae Kim, Sergii Khmelevskyi, Cesare Franchini, Igor Mazin, Kyoo Kim
    Phys. Rev. B 101, 220503(R) (2020)
  30. DOI: 10.1103/PhysRevB.101.22050

  31. Resolving the adsorption of molecular O2 on the rutile TiO2(110) surface by non-contact atomic force microscopy
    Igor Sokolovic, Michele Reticcioli, Martin Calkovsky, Margareta Wagner, Michael Schmid, Cesare Franchini, Ulrike Diebold, Martin Setvin
    PNAS 117 (26) 14827-14837 (2020)
  32. DOI:10.1073/pnas.1922452117

  33. Electron-Phonon Interactions Using the PAW Method and Wannier Functions
    Manuel Engel, Martijn Marsman, Cesare Franchini, Georg Kresse
    Phys. Rev. B 101, 184302 (2020)
  34. DOI:10.1103/PhysRevB.101.184302

  35. Tunable Relativistic Quasiparticle Electronic and Excitonic Behavior of the FAPb(I1-xBrx)3 Alloy
    Zeeshan Muhammd, Peitao Liu, Rashid Ahmad, Saeid Jalali Asadabadi, Cesare Franchini, Iftikhar Ahmad
    PCCP 22, 11943-11955 (2020)
  36. DOI: 10.1039/D0CP00496K

  37. Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3
    Peitao Liu, Jiangang He, Bongjae Kim, Sergii Khmelevskyi, Alessandro Toschi, Georg Kresse, Cesare Franchini
    Arxiv
    Phys. Rev. Materials 4, 045001 (2020)
    DOI: 10.1103/PhysRevMaterials.4.045001

  38. Optical response of an interacting polaron gas in strongly polar crystal
    Serghei Klimin, Jacques Tempere, Jozef Devreese, Cesare Franchini, Georg Kresse
    Arxiv
    Appl. Sci. 10(6), 2059 (2020)
  39. DOI: 10.3390/app10062059

  40. Kagome Metal-Organic Frameworks as a Platform for Strongly Correlated Electrons
    Marius Fuchs, Peitao Liu, Tilman Schwemmer, Giorgio Sangiovanni, Ronny Thomale, Cesare Franchini, Domenico Di Sante
    J. Phys. Mater. 3, 025001 (2020)
  41. DOI: 10.1088/2515-7639/ab713b

  42. Probing structural changes upon carbon monoxide coordination to single metal adatom
    P. T. P. Ryana, M. Meier, Z. Jakubc, J. Balajka, J. Hulva, D.J. Payne, T. –L. Lee, C.Franchini, F. Allegretti, G. S. Parkinson, D. A. Duncan
    J. Chem. Phys. 152, 051102 (2020)
  43. DOI: 10.1063/1.5137904

  44. Preface: Special Issue on novel superconducting and magnetic materials
    Memorial issues for Prof. Sandro Massidda
    F. Bernardini, et al.
    J. of Phys.: Condens. Mat. (2020)
  45. DOI: 10.1088%2F1361-648x%2Fab4cbe

  46. Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
    Peitao Liu, Cesare Franchini, Martijn Marsman, and Georg Kresse
    J. Phys.: Condens. Matter 32 015502 (2020)
  47. DOI: 10.1088/1361-648X/ab4150

  48. Challenges and Opportunities in Modeling Oxides for Energy and Information Devices
    Bilge Yildiz, Cesare Franchini, Jing Yang
    Handbook of Materials Modeling, Springer (2020)
  49. DOI: 10.1007/978-3-319-44680-6_152
    Print ISBN: 978-3-319-44679-0
    Online ISBN: 978-3-319-44680-6

  50. Small polarons in transition metal oxides
    Michele Reticicoli, Ulrieke Diebold, Georg Kresse, Cesare Franchini
    Handbook of Materials Modeling, Springer (2020)
    arXiv
  51. DOI: 10.1007/978-3-319-50257-1_52
    Print ISBN: 978-3-319-44679-0
    Online ISBN: 978-3-319-44680-6

  52. Predicting the band gap of complex materials: computational methods and procedures.
    In: "Viewpoint: Atomic-scale design protocols towards energy, electronic, catalysis and sensing applications"
    Florian Belviso, et al.
    Inorg. Chem. 58, 22, 14939-14980 (2019)
  53. DOI: 10.1021/acs.inorgchem.9b01785

  54. Cubic and tetragonal perovskites from the random phase approximation
    Fanhao Jia, Georg Kresse, Cesare Franchini, Peitao Liu, Jian Wang, Alessandro Stroppa, and Wei Ren
    Phys. Rev. Materials 3, 103801 (2019)
  55. DOI: 10.1103/PhysRevMaterials.3.103801

  56. Parameterisation of LSDA+U for non-collinear magnetic configurations: Multipolar magnetism in UO2
    S. L. Dudarev, P. Liu, D. A. Andersson, C. R. Stanek, T. Ozaki, C. Franchini
    Phys. Rev. Materials 3, 083802 (2019)
  57. DOI: 10.1103/PhysRevMaterials.3.083802

  58. Local Structure and Coordination Effects Define Adsorption in a Model Ir1/Fe3O4 Single-Atom Catalyst
    Zdenek Jakub, Jan Hulva, Matthias Meier, Roland Bliem, Florian Kraushofer, Martin Setvin, Michael Schmid, Ulrike Diebold, Cesare Franchini, Gareth S. Parkinson
    Angew.Chem.Int.Ed. 58, 13961-13968 (2019)
  59. DOI: 10.1002/anie.201907536

  60. The Influence of Local Defects on the Dynamics of O-H Bond Breaking and Formation on a Magnetite Surface
    Alexander Bourgund, Barbara A. J. Lechner, Matthias Meier, Cesare Franchini, Gareth, S. Parkinson, Ueli Heiz and Friedrich Esch
    J. Phys. Chem. C 123, 32, 19742-19747 (2019)
  61. DOI:10.1021/acs.jpcc.9b05547

  62. Intriguing Electronic and Optical Properties of M2CX2 (M=Mo,W; X=O, F) MXenes and their van der Waals heterostructures
    S. A. Khan, Gul Rehman, Iftikhar Ahmad, Cesare Franchini, B. Amin
    Chemical Physics Letters 731, 136614 (2019)
  63. DOI: 10.1016/j.cplett.2019.136614

  64. Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy
    Manuel Ulreich, Lynn A. Boatner, Igor Sokolovic, Michele Reticcioli, Flora Poelzleitner, Cesare Franchini, Michael Schmid, Ulrike Diebold, and Martin Setvin
    Phys. Rev. Materials 3, 075004 (2019)
  65. DOI: /10.1103/PhysRevMaterials.3.075004

  66. Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd2As2
    J.-Z. Ma, S. M. Nie, C. J. Yi, J. Jandke, T. Shang, M. Y. Yao, M. Naamneh, L. Q. Yan, Y. Sun, A. Chikina, V. N. Strocov, M. Medarde, M. Song, Y.-M. Xiong, G. Xu, M. Reticcioli, C. Franchini, C. Mudry, M. Müller, W. Wulfhekel, J. Mesot, Y. G. Shi, T. Qian, H. Ding, M. Shi
    Science Advances, Vol. 5, no. 7, eaaw4718 (2019)
  67. DOI: 10.1126/sciadv.aaw4718

  68. Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO3
    Sabine Dobrovits, Bongjae Kim, Michele Reticcioli, Alessandro Toschi, Sergii Khmelevskyi, and Cesare Franchini
    J. Phys.: Condens. Matter31 244002 (2019)
  69. DOI:10.1088/1361-648X/ab0dc4

  70. Energetics of the coupled electronic-structural transition in the rare-earth nickelates
    Alexander Hampel, Peitao Liu, Cesare Franchini, and Claude Ederer
    npj Quantum Materials 4, 5 (2019)
  71. DOI:10.1038/s41535-019-0145-4

  72. Interplay between adsorbates and polarons: CO on rutile TiO2(110)
    Michele Reticcioli, Igor Sokolovic, Michael Schmid, Ulrike Diebold, Martin Setvin, Cesare Franchini
    Phys. Rev. Lett., 112, 016805 (2019)
    Editors' Suggestions.
  73. DOI:10.1103/PhysRevLett.122.016805

  74. Superconductivity in the non-adiabatic regime: the case of strontium titanate
    S. N. Klimin, J. Tempere, J. T. Devreese, J. He, C. Franchini, G. Kresse
    J Supercond Nov Magn 32, 2739-2744 (2019)
  75. DOI:10.1007/s10948-019-5029-0

  76. Ab-initio study of ABiO 3 (A=Ba, Sr, Ca) under high pressure
    Andriy Smolyanyuk, Cesare Franchini, and Lilia Boeri
    Phys. Rev. B, 98, 115158 (2018)
  77. DOI:10.1103/PhysRevB.98.115158

  78. The Influence of Surface Atomic Structure on Solid State Electrochemistry: Oxygen Exchange on SrTiO3(110) Surfaces
    Michele Riva, Markus Kubicek, Xianfeng Hao, Stefan Gerhold, Giada Franceschi, Michael Schmid, Herbert Hutter, Juergen Fleig, Cesare Franchini, Bilge Yildiz, and Ulrike Diebold
    Nature Communications 9, 3710 (2018)
    Highlighted in Nature Nanotechnology
  79. DOI: 10.1038/s41467-018-05685-5

  80. Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
    Bongjae Kim, Peitao Liu, Jan M. Tomczak, and Cesare Franchini
    Phys. Rev. B 98, 075130 (2018)
  81. DOI: 10.1103/PhysRevB.98.075130

  82. Relativistic GW+BSE study of the optical properties of Ruddlesden-Popper iridates
    Peitao Liu, Bongjae Kim, Xing-Qiu Chen, D.D. Sarma, Georg Kresse and Cesare Franchini
    Physical Review Materials 2, 075003 (2018)
  83. DOI: 10.1103/PhysRevMaterials.2.075003

  84. Formation and dynamics of small polarons on the rutile TiO2(110) surface
    Michele Reticcioli, Martin Setvin, Michael Schmid, Ulrike Diebold, and Cesare Franchini
    Phys. Rev. B 98, 045306 (2018)
  85. DOI: 10.1103/PhysRevB.98.045306

  86. Water Agglomerates on Fe3O4(001)
    Matthias Meier, Jan Hulva, Zdenek Jakub, Jrii Pavelec, Martin Setvin, Roland Bliem, Michael Schmid, Ulrike Diebold, Cesare Franchini, and Gareth S. Parkinson
    PNAS 115, E5642--E5650 (2018)
    DOI: 10.1073/pnas.1801661115

  87. Direct measurement of Ni incorporation into Fe3O4
    P. Ryan, Z. Jakub, J. Balajka, J. Hulva, M. Meier, J. Küchle, P. Blowey, P.K. Thakur, C. Franchini, D. Payne, D. Woodroff, L. Rochford, F. Allegretti, TL Lee, G. Parlinson, D.A. Duncan
    Phys.Chem.Chem.Phy 20, 16469 (2018)
    DOI: 10.1039/c8cp02516aa

  88. Diagrammatic Monte Carlo study of the Fröhlich polaron dispersion in 2D and 3D
    T. Hahn, S. Klimin, J. Tempere,J. Devreese, and C. Franchini
    Phys. Rev. B 97, 134305 (2018)
    DOI: 10.1103/PhysRevB.97.134305

  89. Converged GW quasiparticle energies for transition metal oxide perovskites
    Zeynep Ergonenc, Bongjae Kim, Peitao Liu, Georg Kresse, Cesare Franchini
    Phys. Rev. Materials 2 024601 (2018).
    DOI: 10.1103/PhysRevMaterials.2.024601

  90. Polarity compensation mechanisms on a perovskite surface: KTaO3(001)
    Martin Setvin, Michele Reticcioli, Flora Poelzleitner, Jan Hulva, Michael Schmid, Lynn A. Boatner, Cesare Franchini, Ulrike Diebold
    Science 359, 572 (2018).
    DOI:10.1126/science.aar2287

  91. Tunable metal-insulator transition, Rashba effect and Weyl Fermions in a relativistic charge-ordered ferroelectric oxide
    J. He, D. Di Sante, R. Li, X.-Q. Chen, J.M. Rondinelli, C. Franchini
    Nature Communication 9, 492 (2018).
    DOI: 10.1038/s41467-017-02814-4
  92. TOP 50 Physics

  93. Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory
    Matthias Meier, Zdenek Jakub, Jan Balajka, Jan Hulva, Roland Bliem, Pardeep K. Thakur, Tien‑Lin Lee, Cesare Franchini, Michael Schmid, Ulrike Diebold, Francesco Allegretti, David A. Duncan and Gareth S. Parkinson
    Nanoscale, 10, 2226 (2018)
    DOI: 10.1039/C7NR07319D

  94. Competing magnetic interactions in spin-1/2 square lattice: hidden order in Sr2VO4
    Bongjae Kim, Sergii Khmelevskyi, Peter Mohn, and Cesare Franchini
    Phys. Rev. B 96, 180405(R) (2017)
    DOI: 10.1103/PhysRevB.96.180405

  95. Dipole Order in Halide Perovskites: Polarization and Rashba Band Splittings
    S. Hu, H. Gao, Y. Qi, Y. Tao, Y. Li, J. Reimers, M. Bokdam, C. Franchini, D. Di Sante, A. Stroppa, W. Ren
    J. Phys. Chem. C 121, 23045 (2017)
    DOI: 10.1021/acs.jpcc.7b05929

  96. Polaron-driven surface reconstructions
    M. Reticcioli, M. Setvin, X. Hao, P. Flauger, . Kresse, M. Schmid, U. Diebold, C. Franchini
    Phys. Rev. X 7, 031053 (2017)
    DOI:https://doi.org/10.1103/PhysRevX.7.031053
    Highlight in Nature Reviews Materials

  97. Behavior of methylammonium dipoles in MAPbX3 (X= Br and I)
    Sharada Govinda, Bhushan. P. Kore, Menno Bokdam, Pratibha Mahale, Abhinav Kumar, Somnath Pal, Biswajit Bhattacharyya, Jonathan Lahnsteiner, Georg Kresse, Cesare Franchini, Anshu Pandey and D. D. Sarma
    J. Phys. Chem. Lett. 8 (17), 4113-4121 (2017)
    ACS LiveSlides presentation
    DOI: 10.1021/acs.jpclett.7b01740

  98. Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
    J. He and C. Franchini
    J. Phys.: Condens. Matter 29, 454004 (2017)
    Special Issue: Self-Interaction Corrected Functionals for Solids and Surfaces
    DOI: https://doi.org/10.1088/1361-648X/aa867e

  99. Three-Dimensional Electronic Structure of type-II Weyl Semimetal WTe2
    Domenico Di Sante, Pranab Kumar Das, C. Bigi, Z. Ergönenc, N. Gürtler, J. A. Krieger, T. Schmitt, M. N. Ali, G. Rossi, R. Thomale, C. Franchini, S. Picozzi, J. Fujii, V. N. Strocov, G. Sangiovanni, I. Vobornik, R. J. Cava, G. Panaccione
    Phys. Rev. Lett. 119, 026403 (2017)
    DOI:https://doi.org/10.1103/PhysRevLett.119.026403

  100. Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr2RuO4
    Bongjae Kim, Sergii Khmelevskyi, Igor Mazin, Daniel Agterberg, Cesare Franchini
    npj Quantum Materials, 3 37 (2017)
    doi:10.1038/s41535-017-0041-8

  101. Ab-initio prediction of the high-pressure phase diagram of BaBiO3
    Andriy Smolyanyuk, Lilia Boeri, Cesare Franchini
    Phys. Rev. B 96, 035103 (2017)

  102. Ru-doping on iron based pnictides: the "unfolded" dominant role of structural effects for superconductivity
    M. Reticcioli, G. Profeta, C. Franchini, A. Continenza
    Phys Rev. B 95 214510 (2017)

  103. Dimensionality-strain phase diagram of strontium iridates
    B. Kim, P. Liu, C. Franchini
    Phys Rev. B 95 115111 (2017)

  104. Magnetic properties of bilayer Sr3Ir2O7: role of epitaxial strain and oxygen vacancies
    Bongjae Kim, Peitao Liu, and Cesare Franchini
    Phys Rev. B 95 024406 (2017)

  105. Ferroelectric oxides with strong visible-light absorption from charge ordering
    J. He, C. Franchini, J. Rondinelli
    Chem. Mater. 29, 2445 (2017)

  106. Room-temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab initio molecular dynamics perspective
    Jonathan Lahnsteiner, Georg Kresse, Abhinav Kumar, D.D. Sarma, Cesare Franchini, and Menno Bokdam
    Phys. Rev. B 94, 214114 (2016)

  107. Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO3
    Bongjae Kim, Peitao Liu, Zeynep Ergonenc, Alessandro Toschi, Sergii Khmelevskyi, Cesare Franchini
    Phys. Rev. B 94, 241113(R) (2016)

  108. Electron and hole doping in the relativistic Mott insulator Sr2IrO4: a first-principles study using band unfolding technique
    P. Liu, M. Reticcioli, B. Kim, A. Continenza, G. Kresse, D.D. Sarma, X.-Q Chen, C. Franchini
    Physical Review B 94, 195145 (2016)

  109. Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
    Menno Bokdam, Tobias Sander, Alessandro Stroppa, Silvia Picozzi, D.D. Sarma, Cesare Franchini, and Georg Kresse
    Scientific Reports 6, 28618 (2016)

  110. Large enhancement of the photovoltaic effect in ferroelectric complex oxides through bandgap reduction
    Hyunji An, Jun young Han, Bongjae Kim, Jaesun Song, Sang Yun Jeong, Cesare Franchini, Chung Wung Bark
    Scientific Reports 6, 28313 (2016)

  111. Donor defects and small polarons on the TiO2(110) surface
    P. Moses, A. Janotti, C. Franchini, G. Kresse, C. Van de Walle
    J. Appl. Phys. 119, 181503 (2016)

  112. Combined first-principles and model Hamiltonian study of the perovskite series RMnO3 (R = La, Pr, Nd, Sm, Eu and Gd)3
    Roman Kovacik, Sowmya Sathyanarayana Murthy, Carmen E. Quiroga, Claude Ederer, Cesare Franchini
    Physical Review B 93, 075139 (2016)
    PRB Editors' Suggestions.

  113. Effective band structure of Ru-doped BaFe2As2
    Michele Reticcioli, Gianni Profeta, Cesare Franchini and Alessandra Continenza
    J. Phys.: Conf. Ser. 689 012027 (2016)

  114. Lithium Niobate-type Oxides as Visible Light Absorber Materials
    Jiangang He, Cesare Franchini, and James M. Rondinelli
    Chem. Mater., 28, 25–29 (2016)

  115. Electronic Structure of Perovskites: Lessons from Hybrid Functionals
    Cesare Franchini
    Lecture notes of the Autumn School on Correlated Electrons 2015: Many-Body Physics: From Kondo to Hubbard

  116. Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT
    Peitao Liu, Sergii Khmelevskyi, Bongjae Kim, Martijn Marsman, Dianzhong Li, Xing-Qiu Chen, D.D. Sarma, Georg Kresse, Cesare Franchini
    Phys. Rev. B 92, 054428 (2015)

  117. Coexistence of trapped and free excess electrons in SrTiO3
    Xianfeng Hao, Zhiming Wang, Michael Schmid, Ulrike Diebold, Cesare Franchini
    Phys. Rev. B 91, 085204 (2015)

  118. Covalent effects in magnetic ferroelectrics MnMO3 (M = Ti, Sn)
    X. Hao. Y. Xu, C. Franchini, and F. Gao
    Phys. Status Solidi B 252, No. 3, 626–634 (2015)

  119. Halogen phases on Pd(110): Compression Structures, Domain Walls and Corrosion
    Peter Amann, Michael Cordin, Thomas Goetsch, Alexander Menzel, Erminald Bertel, Josef Redinger, Cesare Franchini
    J. Phys. Chem. C 119, 3613 (2015)

  120. Highly tunable ferroelectric polarization and its interplay with spin-orbit coupling in tin iodide perovskites
    A. Stroppa, D. Di Sante, P. Barone, M. Bokdam, G. Kresse, C. Franchini, M.-H. Whangbo, S. Picozzi
    Nat. Comm., 5, 5900 (2014)

  121. Direct view at polarons in TiO2 rutile and anatase
    M. Setvin, C. Franchini, X. Hao, M. Schmid, A. Janotti, M. Kaltak, C. G. Van de Walle, G. Kresse, and U. Diebold
    Phys. Rev. Lett. 113, 086402 (2014)

  122. Stabilizing Single Ni adatoms on a Two-dimensional Porous Titania Overlayer at the SrTiO3(110) Surface
    Z. Wang, X. Hao, S. Gerhold, P Mares, M. Wagner, R. Bliem, K. Schulte, M. Schmid, C. Franchini, U. Diebold
    J. Phys. Chem. 118, 19904 (2014)

  123. Degenerate Phases of Iodine on Pt(110) at Half-Monolayer Coverage
    Nadja Oberkalmsteiner, Michael Cordin, Stefan Duerrbeck, Erminald Bertel, Josef Redinger, and Cesare Franchini
    J. Phys. Chem. 118, 29919 (2014)

  124. Hybrid functionals applied to perovskites
    C. Franchini
    J. Phys.: Condens. Matter 26, 253202 (2014). Topical Review

  125. Anisotropic two-dimensional electron gas at SrTiO3(110)
    Z. Wang, Z. Zhong, X. Hao, S. Gerhold, B. Stoeger, M. Schmid, J. Sanchez-Barriga, A. Varykhalov, C. Franchini, K Held, and U. Diebold
    PNAS 111, 3933 (2014)

  126. Charge Trapping at the Step Edges of TiO2 Anatase (101)
    Martin Setvin, Xianfeng Hao, Benjamin Daniel, Jiri Pavelec, Zbynek Novotny, Gareth Parkinson, Michael Schmid, Georg Kresse, Cesare Franchini, and Ulrike Diebold
    Angewandte Chemie 53, 4714 (2014)

  127. Erratum: Screened hybrid functional applied to 3d0-->3d8 transition-metal perovskites LaMO3 (M=Sc–Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties [Phys. Rev. B 86, 235117 (2012)]
    J. He and Cesare Franchini
    Phys. Rev. B 90, 039907 (2014).

  128. Vacancy clusters at domain boundaries and band bending at the SrTiO3(110) surface
    Z. Wang, X.Hao, S. Gerhold, M. M. Schmid, C. Franchini, U. Diebold,
    Phys. Rev. B 90, 035436 (2014)

  129. Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations
    Geiger, Philipp; Dellago, Christoph; Macher, Markus; Franchini, Cesare; Kresse, Georg; Bernard, Jürgen; Stern, Josef; Loerting
    J. Phys. Chem. C 118, 10989 (2014)

  130. The random phase approximation applied to ice
    Markus Macher, Jiri Klimes, C. Franchini, and Georg Kresse
    J. Chem. Phys. 140, 084502 (2014)

  131. Experimental observation of defect pair separation triggering phase transitions
    M. Cordin, B.A.J. Lechner, S. Duerrbeck, A. Menzel, E. Bertel, J. Redinger, and C. Franchini
    Scientific Reports 4, 4110 (2014)

  132. Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS2, MoSe2, WS2, and WSe2
    J. He, K. Hummer and C. Franchini
    Phys. Rev. B 89, 075409 (2014)

  133. Structural determination and electronic properties of the 4d perovskite SrPdO3
    J. He and C. Franchini
    Phys. Rev. B 89, 045104 (2014)

  134. Structural and ferroelectric transitions in magnetic nickelate PbNiO3
    X. F. Hao, A. Stroppa, P. Barone, A. Filippetti, C. Franchini, S. Picozzi
    New J. Phys. 16 015030 (2014).

  135. Rock-salt SnS and SnSe: Native topological crystalline insulators
    Y. Sun, Z. Zhong, T. Shirakawa, C. Franchini, D. Li, Y. Li, S. Yunoki, X.-Q. Chen
    Phys. Rev. B, 88 235122 (2013)

  136. Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO3(110)-(4x1)
    Zhiming Wang, Xianfeng Hao, Stefan Gerhold, Zbynek Novotny, C. Franchini, Eamon McDermott, Karina Schulte, Michael Schmid, and Ulrike Diebold
    J. Phys. Chem C, 117, 26060 (2013)

  137. Tuning the vertical location of helical surface states in topological insulator heterostructures via dual-proximity effects
    Guangfen Wu, Hua Chen, Yan Sun, Xiaoguang Li Ping Cui, C. Franchini, Jinlan Wang, Xing-Qiu Chen and Zhenyu Zhang
    Scientific Reports 3, 1233 (2013)

  138. Structural, Electronic, and Ferroelectric Properties of Compressed CdPbO3 Polymorphs
    Yuanhui Xu, Xianfeng Hao, C. Franchini, Faming Gao
    Inorg. Chem. 52, 1032–1039 (2013)

  139. The dual behavior of excess electrons in rutile TiO2
    A. Janotti, C. Franchini, J. Varley, G. Kresse and C. G. Van de Walle
    Phys. Status Solidi RRL 7, 199-203 (2013)

  140. Screened hybrid functional applied to 3d0-->3d8 transition-metal perovskites LaMO3 (M=Sc–Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties
    J. He and Cesare Franchini
    Phys. Rev. B 86, 235117 (2012).

  141. Comment on “Cleavage surface of the BaFe 2-xCo xAs 2 and FeySe1-xTex superconductors: A combined STM plus LEED study"
    M. Cordin, P. Amann, A. Menzel and E. Bertel, M. Baranov and S. Diehl, J. Redinger Cesare Franchini
    Phys. Rev. B 86, 167401 (2012).

  142. Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study
    X. F. Hao, A. Stroppa, S. Picozzi, A. Filippetti, Cesare Franchini
    Phys. Rev. B 86, 014116 (2012).

  143. Structural transitions and transport-half-metallic ferromagnetism in LaMnO3 at elevated pressure
    Jiangang He, Ming-Xing Chen, Xing-Qiu Chen, Cesare Franchini
    Phys. Rev. B 85, 195135 (2012).

  144. Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for eg perovskites
    Cesare Franchini, R. Kovacik, M. Marsman, S. Sathyanarayana Murthy, J. He, C. Ederer, and G. Kresse
    J. Phys.: Condens. Matter 24 (2012) 235602

  145. Dirac semimetal and topological phases in A3Bi (A=Na, K, Rb)
    Z. Wang, Y. Sun, X.-Q. Chen, C. Franchini, G. Xu, H. Weng, X.Dai, and Z. Fang
    Phys. Rev. B 85, 195320 (2012).

  146. Role of self-trapping in luminescence and p-type conductivity of wide-band-gap oxides
    J. Varley, A. Janotti, C. Franchini, and C. G. Van de Walle
    Phys. Rev. B 85, 081109(R) (2012).

  147. Tailor-made ultrathin manganese oxide nanostripes: "magic widths" on Pd(1 1 N) terraces
    Cesare Franchini, F. Li, S. Surnev, R. Podloucky, F. Allegretti, and F.P. Netzer
    J. Phys.: Condens. Matter 24, 042001 (2012), Fast Track Communications
    IOPSELECT

  148. Strain driven onset of non-trivial topological insulating states in Zintl Sr2X compounds (X=Pb, Sn)
    Yan Sun, Xing-Qiu Chen, Cesare Franchini, Dianzhong Li, Seiji Yunoki, Yiyi Li, Zhong Fang
    Phys. Rev. B 84, 165127 (2011).

  149. Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods
    T. Archer, D. Chaitanya, S. Sanvito, C. Franchini, J. He, A. FIlippetti. P. Delugas, D. Puggioni, V. Fiorentini, R. Tiwari and P. Majumdar
    Phys. Rev. B 84, 115114 (2011).

  150. Hardness of T-carbon: Density functional theory calculations
    Xing-Qiu Chen, Haiyang Niu, Cesare Franchini, Dianzhong Li and Yiyi Li,
    Phys. Rev. B 84, 121405(R) (2011)

  151. Electronic, optical and mechanical properties of superhard cold-compressed phases of carbon
    Haiyang Niu, Pengyue Wei, Xing-Qiu Chen, C. Franchini, Dianzhong Li, Yiyi Li
    Appl. Phys. Lett. 99, 031901 (2011).

  152. Low-dimensionality and epitaxial stabilization in metal supported oxide nanostructures: MnxOy on Pd(100)
    C. Franchini and F. Allegretti
    Functional Metal Oxide Nanostructures, Springer Series in Materials Science, Vol. 149.
    Edited by J. Wu, W. Han, H.-C Kim, A. Janotti and J. Cao
    Due: October 28, 2011.

  153. Exceptionally strong magnetism in 4d perovskites RTcO3 (R=Ca, Sr, Ba)
    C. Franchini, T. Archer, Jiangang He, Xing-Qiu Chen, A. Filippetti and S. Sanvito
    Phys. Rev. B 83, 220402(R) (2011).

  154. Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study
    C. Franchini, Xing-Qiu Chen and R. Podloucky
    J. Phys.: Condens. Matter 23 045004 (2011).

  155. Phase transitions driven by compiting interactions in low-dimensional systems
    M. Cordin, B.A.J. Lechner, P. Amann, A. Menzel, E. Bertel, C. Franchini, R. Zucca, J. Redinger, M. Baranov, S. Diehl
    Europhys. Lett. 92, 26004 (2010).

  156. The (001) surface of BaFe2As2: a first principles investigation
    G. Profeta, C. Franchini, A. Continenza and K.A.I.L.W. Gamalath
    Phys. Rev. B 82, 195407 (2010).
    Selected for the November 15, 2010 issue of Virtual Journal of Applications of Superconductivity

  157. Polymeric forms of carbon in dense lithium carbide
    Xing-Qiu Chen, C. L. Fu and C. Franchini
    J. Phys.: Condens. Matter 22, 292201 (2010).
    Fast Track Communications - IOPSELECT - Highlights of 2010

  158. Structural, vibrational and quasiparticle properties of the Peierls semiconductor BaBiO3: a hybrid functional and self-consistent GW+vertex-corrections study
    C. Franchini, A. Sanna, M. Marsman, G. Kresse
    Phys. Rev. B 81, 085213 (2010)

  159. Strained c(4x2) CoO(100)-like monolayer on Pd(100): experiment and theory
    F. Allegretti, G. Parteder, L. Gragnaniello, S. Surnev, F.P. Netzer, A. Barolo, S. Agnoli, G. Granozzi, C. Franchini, R. Podloucky
    Surf. Sci. 604, 529 (2010)

  160. Electronically driven phase transitions in quasi-one-dimensional adsorbate systems
    M. Cordin, P. Amann, Ch. Braun, B. Lechner, A. Menzel, E. Bertel, C. Franchini, R. Zucca, J. Redinger, M. Baranov, S. Diehl
    Eur. Phys. J. B, 75, 15 (2010).

  161. Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO
    Xing-Qiu Chen, C.L. Fu, C. Franchini, and R. Podloucky
    Phys. Rev. B 80, 094527 (2009).

  162. Polaronic hole-trapping in doped BaBiO3
    C. Franchini, G. Kresse and R. Podloucky
    Phys. Rev. Lett., 102, 256402 (2009).

  163. Interplay between magnetic, electronic and vibrational effects in monolayer Mn3O4 grown on Pd(100)
    C. Franchini, J. Zabloudil, R. Podloucky, F. Allegretti, F. Li, S. Surnev, F.P. Netzer
    J. Chem. Phys. 130, 124707 (2009).

  164. Structural and vibrational properties of two-dimensional MnxOy layers on Pd(100): Experiments and density functional theory calculations
    C. Franchini, R. Podloucky, F. Allegretti, F. Li, G. Parteder, S. Surnev, F.P. Netzer
    Phys. Rev. B 79, 035420 (2009).
    PRB Editors' Suggestions.

  165. Mechanism of halogen induced corrosion of platinum
    E. Dona, M. Cordin, C. Deisl, E. Bertel, C. Franchini, R. Zucca, J. Redinger
    J. Am. Chem. Soc. 131 (8), 2827 (2009).
    Highlighted on Nature Chemistry (Platinum corrosion: A common layer)

  166. Two-dimensional manganese oxide nanolayers on Pd(100): Surface phase diagram
    F. Li, G. Parteder, F. Allegretti, C. Franchini, R. Podloucky, S. Surnev, F.P. Netzer
    J. Phys.: Condens. Matter 21 (13), 134008 (2009).
  167. Formation of Mn3O4(001) on MnO(001): surface and interface structural stability
    V. Bayer, R. Podloucky, C. Franchini, F. Allegretti, B. Xu, G. Parteder, M. G. Ramsey, S. Surnev, F.P. Netzer
    Phys. Rev. B 76, 165428 (2007)

  168. Epitaxial stabilization of MnO(111) overlayers on a Pd(100) surface
    F. Allegretti, C. Franchini, V. Bayer, M. Leitner, G. Parteder, B. Xu, A. Fleming, M.G. Ramsey, R. Podloucky, S. Surnev, F.P. Netzer
    Phys. Rev. B 75, 224120 (2007)

  169. Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
    C. Franchini, R. Podloucky, J. Paier, M. Marsman, G. Kresse
    Phys. Rev. B 75, 195128 (2007)

  170. Superconducting properties of MgB2 from first principles
    A. Floris, A. Sanna, M. Lueders, G. Profeta, N.N. Lathiotakis, M.A. L. Marques, C. Franchini,, E. K.U. Gross, A. Continenza, and S. Massidda
    Physica C, REVIEW ARTICLE, 456, 45-53 (2007).

  171. Ab-initio study of the structural, electronic, and magnetic properties of MnO(100) and MnO(110)
    V. Bayer, C. Franchini, and R. Podloucky
    Phys. Rev. B 75, 035404 (2007)
    Selected for the January 15, 2007 issue of Virtual Journal of Nanoscale Science and Technology.

  172. Density functional theory for superconductors
    M. Lueders, M. A. L. Marques, A. Floris, G. Profeta, N. N. Lathiotakis, C. Franchini, A. Sanna, A. Continenza, S. Massidda, E. K. U. Gross
    PSI-K Network: Scientific Highlight of the Month (2006)

  173. Ab-initio prediction of pressure induced superconductivity in potassium
    A. Sanna, C. Franchini, A. Floris, G. Profeta, N. Lathiotakis, M. Lueders, M.A. L. Marques, E.K.U. Gross, A. Continenza, and S. Massidda
    Phys. Rev. B 73, 144512 (2006)

  174. Density functional study of the polar MnO(111) surface
    C. Franchini, V. Bayer, R. Podloucky, G. Parteder, S. Surnev, and F.P. Netzer
    Phys. Rev. B 73, 155402 (2006)

  175. Superconductivity in lithium, potassium and aluminium under extreme pressure: A first-principles study
    G. Profeta, C. Franchini, N. Lathiotakis, A. Floris, A. Sanna, M. Marques, M. Lueders, S. Massidda, E.K.U. Gross, A. Continenza
    Phys. Rev. Lett. 96, 047003 (2006)

  176. Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2
    A. Continenza, G. Profeta, A. Floris, C. Franchini, S. Massidda, N. Lathiotakis, M. Lueders, and E.K.U. Gross
    J. of Sup. 18, 649 (2005)

  177. Chemical pressure induced modifications on the magnetic and electronic properties of Ba1-x SrxVS3
    C. Franchini, A. Sanna, S. Massidda and A. Gauzzi
    Europhys. Lett. 71 (6), 952 (2005)

  178. Density functional theory study of MnO by an hybrid functional approach
    C. Franchini, V. Bayer, R. Podloucky, J. Paier, and G. Kresse
    Phys. Rev. B 72, 045132 (2005)

  179. Superconducting properties of MgB2 from first principles
    A. Floris, G. Profeta, N. Lathiotakis, M. Lueders, M. Marques, C. Franchini, E.K.U. Gross, A. Continenza, S. Massidda
    Phys. Rev. Lett. 94, 037004 (2005)
    Selected for the February 1, 2005 issue of Virtual Journal of Applications of Superconductivity
  180. Role of electronic correlations on the ground state properties and on the pressure-induced metal-insulator transition in BaVS3
    A. Sanna, C. Franchini, S. Massidda and A. Gauzzi
    Phys. Rev. B 70, 235102 (2004)

  181. First stage Mn adsorption on clean Ge(111) surface
    G. Profeta, S. Picozzi, A. Continenza and C. Franchini
    Phys. Rev. B 70 155307 (2004)

  182. (3x1)-Br/Pt(110) structure and the charge-density-wave-assisted c(2x2) to (3x1) phase transition
    C. Deisl, K. Swamy, N. Memmel, E. Bertel, C. Franchini, G. Schneider, J. Redinger, S. Walter, L. Hammer, and K. Heinz
    Phys. Rev. B 69 195405 (2004).

  183. Electronic structure of PbFe1/2Ta1/2O3: crystallographic ordering and magnetic properties
    N. Lampis, C. Franchini, G. Satta, A. geddo-Lehmann and S. Massidda
    Phys. Rev. B 69 064412 (2004).

  184. Chemical pressure induced ferromagnetism and stabilization of the metallic state in Ba1-xVSrxS3
    A. Gauzzi, F. Licci, N. Barisic, G.L. Calestani, F. Bolzoni,E. Gilioli, M. Marezio, A. Sanna, C. Franchini and L. Forro
    W. Sc. Int. J. of Mod. Phys. B, 17, (2003), 3503.

  185. Coverage dependent bromine adsorption on the Pt(110) surface
    Franchini C., Redinger J., Deisl C., Swamy K., Bertel E., Blum V., Hammer L., Heinz K.
    7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science.
    Lund Univ. (2002), pp.2. Lund, Sweden.

  186. Structural, transport and electronic properties of AuVS2, a new layered dichalcogenide with semimetallic properties
    A. Gauzzi, E. Gilioli, F. Licci, M. Marezio, G. Calestani, C. Franchini, S. Massidda
    Phys. Rev. B 66 085106 (2002).

  187. The structure of the c(2x2)-Br/Pt(110) surface
    V. Blum, L. Hammer, K. Heinz, C. Franchini, J. Redinger, K. Swamy, C. Deisl, E. Bertel
    Phys. Rev. B 65 165408 (2002).

  188. Structural and Electronic Properties of HgBa2-xSrxCuO4+y
    C. Franchini, S. Massidda, A. Continenza, and A. Gauzzi
    Phys. Rev. B 62 9163 (2000).