Publications
Showing entries 241 - 260 out of 635
2017
Kim B, Liu P, Franchini C. Magnetic properties of bilayer Sr3Ir2O7: role of epitaxial strain and oxygen vacancies. Physical Review B. 2017 Jan 6;95(2):024406. doi: 10.1103/PhysRevB.95.024406
Kim B, Khmelevskyi S, Mazin II, Agterberg DF, Franchini C. Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr2RuO4. npj Quantum Materials. 2017;2(1):37. doi: 10.1038/s41535-017-0041-8
Wende F, Marsman M, Zhao Z, Kim J. Porting VASP from MPI to MPI+OpenMP [SIMD]: optimization strategies, insights and feature proposals. In DeSupinski BR, Olivier SL, Terboven C, Chapman BM, Muller MS, editors, Scaling OpenMP for Exascale Performance and Portability - 13th International Workshop on OpenMP, IWOMP 2017, Proceedings. Vol. 10468 LNCS. Springer. 2017. p. 107-122. (Lecture Notes in Computer Science, Vol. 10468 LNCS). doi: 10.1007/978-3-319-65578-9_8
2016
Lahnsteiner J, Kresse G, Kumar A, Sarma DD, Franchini C, Bokdam M. Room Temperature Dynamic Correlation between Methylammonium Molecules in Lead-Iodine Based Perovskites: an Ab-initio Molecular Dynamics Perspective. Physical Review B. 2016 Dec 28;94(21):214114 . doi: 10.1103/PhysRevB.94.214114
Göltl F, Michel C, Andrikopoulos PC, Love AM, Hafner J, Hermans I et al. Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites. ACS Catalysis. 2016 Dec 2;6(12):8404-8409. doi: 10.1021/acscatal.6b02640
Liu P, Reticcioli M, Kim B, Continenza A, Kresse G, Sarma DD et al. Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique. Physical Review B. 2016 Nov 28;94(19):195145. doi: 10.1103/PhysRevB.94.195145
Li R, Xu Y, He J, Ullah S, Li J, Liu JM et al. Weyl Ferroelectric Semimetal. arXiv.org. 2016 Oct 23.
Wickramaratne D, Shen JX, Dreyer CE, Engel M, Marsman M, Kresse G et al. Iron as a source of efficient Shockley-Read-Hall recombination in GaN. Applied Physics Letters. 2016 Oct 17;109(16):162107. doi: 10.1063/1.4964831
Liu P, Kaltak M, Klimes J, Kresse G. Cubic scaling GW: Towards fast quasiparticle calculations. Physical Review B. 2016 Oct 5;94(16):165109. doi: 10.1103/PhysRevB.94.165109
Starke R, Schober GAH. Relativistic covariance of Ohm's law. International Journal of Modern Physics D. 2016 Oct;25(11):1640010. doi: 10.1142/S0218271816400101
Bokdam M, Sander T, Stroppa A, Picozzi S, Sarma DD, Franchini C et al. Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites. Scientific Reports. 2016 Jun 28;6:28618. doi: 10.1038/srep28618
Steiner S, Khmelevskyi S, Marsman M, Kresse G. Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys. Physical Review B. 2016 Jun 23;93(22):224425. doi: 10.1103/PhysRevB.93.224425
Amlaki T, Bokdam M, Kelly PJ. Z(2) Invariance of Germanene on MoS2 from First Principles. Physical Review Letters. 2016 Jun 21;116(25):256805. doi: 10.1103/PhysRevLett.116.256805
An H, Han JY, Kim B, Song J, Jeong SY, Franchini C et al. Large enhancement of the photovoltaic effect in ferroelectric complex oxides through bandgap reduction. Scientific Reports. 2016 Jun 17;6:28313. doi: 10.1038/srep28313
Maggio E, Kresse G. Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation. Physical Review B. 2016 Jun 7;93(23):235113. doi: 10.1103/PhysRevB.93.235113
Kim B, Kim BH, Kim K, Min BI. Substrate-tuning of correlated spin-orbit oxides revealed by optical conductivity calculations. Scientific Reports. 2016 Jun 3;6:27095. doi: 10.1038/srep27095
Ibrahim IAM, Lenčéš Z, Benco L, Šajgalík P. Lanthanide-doped LaSi3N5 based phosphors: Ab initio study of electronic structures, band gaps, and energy level locations. Journal of Luminescence. 2016 Apr;172:83-91. doi: 10.1016/j.jlumin.2015.11.033
Lejaeghere K, Bihlmayer G, Bjoerkman T, Blaha P, Bluegel S, Blum V et al. Reproducibility in density functional theory calculations of solids. Science. 2016 Mar 25;351(6280):1415. aad3000. doi: 10.1126/science.aad3000
Benco L. Electronic Structure of Zn+-Modified Zeolite: A Density Functional Theory Study of Ferrierite. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2016 Mar 24;120(11):6031-6038. doi: 10.1021/acs.jpcc.5b12079
Reticcioli M, Profeta G, Franchini C, Continenza A. Effective band structure of Ru-doped BaFe2As2. Journal of Physics: Conference Series. 2016 Mar 1;689(1):012027. doi: 10.1088/1742-6596/689/1/012027
Showing entries 241 - 260 out of 635