Publications
Showing entries 221 - 240 out of 655
2018
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
Khmelevskyi S, Kresse G, Mohn P. Correlated excited states in the narrow band gap semiconductor FeSi and antiferromagnetic screening of local spin moments. Physical Review B. 2018 Sept 20;98(12):125205. doi: 10.1103/PhysRevB.98.125205
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
Lahnsteiner J, Kresse G, Heinen J, Bokdam M. Finite-temperature structure of the MAPbI(3) perovskite: Comparing density functional approximations and force fields to experiment. Physical Review Materials. 2018 Jul 16;2(7):073604. doi: 10.1103/PhysRevMaterials.2.073604
Ryan PTP, Jakub Z, Balajka J, Hulva J, Meier M, Küchle JT et al. Direct measurement of Ni incorporation into Fe3O4(001). Physical Chemistry Chemical Physics. 2018 Jun 28;20(24):16469-16476. doi: 10.1039/c8cp02516a
Meier M, Hulva J, Jakub Z, Pavelec J, Setvin M, Bliem R et al. Water agglomerates on Fe3O4(001). Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2018 Jun 19;115(25):E5642-E5650. doi: 10.1073/pnas.1801661115
Hahn T, Klimin S, Tempere J, Devreese JT, Franchini C. Diagrammatic Monte Carlo study of Fröhlich polaron dispersion in two and three dimensions. Physical Review B. 2018 Apr 20;97(13):134305. doi: 10.1103/PhysRevB.97.134305
Kruchinin SY, Krausz F, Yakovlev VS. Colloquium: Strong-field phenomena in periodic systems. Reviews of Modern Physics. 2018 Apr 10;90(2):021002. doi: 10.1103/RevModPhys.90.021002
Schäfer T, Ramberger B, Kresse G. Laplace transformed MP2 for three dimensional periodic materials using stochastic orbitals in the plane wave basis and correlated sampling. Journal of Chemical Physics. 2018 Feb 14;148(6):064103. doi: 10.1063/1.5016100
Meier M, Jakub Z, Balajka J, Hulva J, Bliem R, Thakur PK et al. Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory. Nanoscale. 2018 Feb 7;10(5):2226-2230. doi: 10.1039/c7nr07319d
Ergönenc Z, Kim B, Liu P, Kresse G, Franchini C. Converged GW quasiparticle energies for transition metal oxide perovskites. Physical Review Materials. 2018 Feb 5;2(2):024601. doi: 10.1103/PhysRevMaterials.2.024601
He J, Di Sante D, Li R, Chen XQ, Rondinelli JM, Franchini C. Tunable metal-insulator transition, Rashba effect and Weyl Fermions in a relativistic charge-ordered ferroelectric oxide. Nature Communications. 2018 Feb 5;9:492. doi: 10.1038/s41467-017-02814-4
Setvin M, Reticcioli M, Poelzleitner F, Hulva J, Schmid M, Boatner LA et al. Polarity compensation mechanisms on the perovskite surface KTaO3(001). Science. 2018 Feb 2;359(6375):572-575. doi: 10.1126/science.aar2287
2017
Steenbergen KG, Mewes JM, Pasteka LF, Gaggeler HW, Kresse G, Pahl E et al. The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory. Physical Chemistry Chemical Physics. 2017 Dec 28;19(48):32286-32295. doi: 10.1039/c7cp07203a
Garrido Torres JA, Ramberger B, Früchtl HA, Schaub R, Kresse G. Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation. Physical Review Materials. 2017 Nov 22;1(6):060803. doi: 10.1103/PhysRevMaterials.1.060803
Kim B, Khmelevskyi S, Mohn P, Franchini C. Competing magnetic interactions in a spin-1/2 square lattice: Hidden order in Sr2VO4. Physical Review B. 2017 Nov 8;96(18):180405. doi: 10.1103/PhysRevB.96.180405
He J, Franchini C. Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors. Journal of Physics Condensed Matter. 2017 Oct 20;29(45):454004. doi: 10.1088/1361-648X/aa867e
Showing entries 221 - 240 out of 655