Publications
Showing entries 241 - 260 out of 661
2018
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
Hu S, Gao H, Qi Y, Tao Y, Li Y, Reimers JR et al. Dipole Order in Halide Perovskites: Polarization and Rashba Band Splittings. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2017 Oct 19;121(41):23045-23054. doi: 10.1021/acs.jpcc.7b05929
Bokdam M, Lahnsteiner J, Ramberger B, Schäfer T, Kresse G. Assessing density functionals using many body theory for hybrid perovskites. Physical Review Letters. 2017 Oct 6;119(14):145501. doi: 10.1103/PhysRevLett.119.145501
Maggio E, Kresse G. GW Vertex Corrected Calculations for Molecular Systems. Journal of Chemical Theory and Computation. 2017 Oct;13(10):4765-4778. doi: 10.1021/acs.jctc.7b00586
Reticcioli M, Setvin M, Hao X, Flauger P, Kresse G, Schmid M et al. Polaron-Driven Surface Reconstructions. Physical Review X. 2017 Sept 25;7(3):031053. doi: 10.1103/PhysRevX.7.031053
Govinda S, Kore BP, Bokdam M, Mahale P, Kumar A, Pal S et al. Behavior of Methylammonium Dipoles in MAPbX(3) (X = Br and I). The Journal of Physical Chemistry Letters. 2017 Sept 7;8(17):4113-4121. doi: 10.1021/acs.jpclett.7b01740
Al-Hamdani YS, Rossi M, Alfè D, Tsatsoulis T, Ramberger B, Brandenburg JG et al. Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. Journal of Chemical Physics. 2017 Jul 28;147(4):044710. doi: 10.1063/1.4985878
Dengg T, Razumovskiy V, Romaner L, Kresse G, Puschnig P, Spitaler J. Thermal expansion coefficient of WRe alloys from first principles. Physical Review B. 2017 Jul 26;96(3):035148. doi: 10.1103/PhysRevB.96.035148
Libisch F, Marsman M, Burgdörfer J, Kresse G. Embedding for bulk systems using localized atomic orbitals. Journal of Chemical Physics. 2017 Jul 21;147(3):034110. doi: 10.1063/1.4993795
Di Sante D, Das PK, Bigi C, Ergönenc Z, N. G, Krieger JA et al. Three-Dimensional Electronic Structure of the Type-II Weyl Semimetal WTe2. Physical Review Letters. 2017 Jul 14;119(2):026403. doi: 10.1103/PhysRevLett.119.026403
Smolyanyuk A, Boeri L, Franchini C. Ab initio prediction of the high-pressure phase diagram of BaBiO3. Physical Review B. 2017 Jul 5;96(3):035103. doi: 10.1103/PhysRevB.96.035103
Tomczak JM, Liu P, Toschi A, Kresse G, Held K. Merging GW with DMFT and non-local correlations beyond. European Physical Journal. Special Topics. 2017 Jul;226(11):2565-2590. doi: 10.1140/epjst/e2017-70053-1
Reticcioli M, Profeta G, Franchini C, Continenza A. Ru doping in iron-based pnictides: The "unfolded" dominant role of structural effects for superconductivity. Physical Review B. 2017 Jun 20;95(21):214510. doi: 10.1103/PhysRevB.95.214510
He J, Franchini C, Rondinelli JM. Ferroelectric Oxides with Strong Visible-Light Absorption from Charge Ordering. Chemistry of Materials. 2017 Mar 28;29(6):2445–2451. Epub 2016 Oct 26. doi: 10.1021/acs.chemmater.6b03486
Schäfer T, Ramberger B, Kresse G. Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis. Journal of Chemical Physics. 2017 Mar 14;146(10):104101. doi: 10.1063/1.4976937
Showing entries 241 - 260 out of 661