Publications
Showing entries 121 - 140 out of 609
2020
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
Tal A, Liu P, Kresse G, Pasquarello A. Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals. Physical Review Research. 2020 Jul 20;2(3):032019. doi: 10.1103/PhysRevResearch.2.032019
Kesavan JK, Fiore Mosca D, Sanna S, Borgatti F, Schuck G, Tran PM et al. 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 et al. 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
Jinnouchi R, Karsai F, Verdi C, Asahi R, Kresse G. Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials. Journal of Chemical Physics. 2020 Jun 21;152(23):234102. doi: 10.1063/5.0009491
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
Kaltak M, Kresse G. Minimax isometry method: A compressive sensing approach for Matsubara summation in many-body perturbation theory. Physical Review B. 2020 May 26;101(20):205145. doi: 10.1103/PhysRevB.101.205145
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 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
Riemelmoser S, Kaltak M, Kresse G. Plane wave basis set correction methods for RPA correlation energies. Journal of Chemical Physics. 2020 Apr 7;152(13):134103. doi: 10.1063/5.0002246
Husanu M-A, Vistoli L, Verdi C, Sander A, Garcia V, Rault J et al. Electron-polaron dichotomy of charge carriers in perovskite oxides. Communications Physics. 2020 Apr 2;3(1):62. doi: 10.1038/s42005-020-0330-6
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
Jinnouchi R, Karsai F, Kresse G. Making free-energy calculations routine: Combining first principles with machine learning. Physical Review B. 2020 Feb 18;101(6):060201. doi: 10.1103/PhysRevB.101.060201
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
2019
Göltl F, Conrad S, Wolf P, Müller P, Love AM, Burt SP et al. UV–Vis and Photoluminescence Spectroscopy to Understand the Coordination of Cu Cations in the Zeolite SSZ-13. Chemistry of Materials. 2019 Dec 10;31(23):9582-9592. Epub 2019 Nov. doi: 10.1021/acs.chemmater.9b01439
Showing entries 121 - 140 out of 609