Publications

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

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 Sept 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 Sept 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 Sept 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

Smolyanyuk A, Franchini C, Boeri L. Ab initio study of ABiO(3) (A = Ba, Sr, Ca) under high pressure. Physical Review B. 2018 Sept 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 Sept 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 XQ, 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