Publications

Liu P, He J, Kim B, Khmelevskyi S, Toschi A, Kresse G et al. 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 et al. 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 et al. 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

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