Publications
Showing entries 361 - 380 out of 632
2013
Bucko T, Lebegue S, Hafner J, Angyan JG. Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids. Physical Review B. 2013;87(6):064110. doi: 10.1103/PhysRevB.87.064110
Booth GH, Grüneis A, Kresse G, Alavi A. Towards an exact description of electronic wavefunctions in real solids. Nature. 2013;493:365-370. doi: 10.1038/nature11770
2012
He J, Franchini C. Screened hybrid functional applied to 3d(0)-> 3d(8) transition-metal perovskites LaMO3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties. Physical Review B. 2012 Dec 13;86(23):235117. doi: 10.1103/PhysRevB.86.235117
Hao X, Stroppa A, Picozzi S, Filippetti A, Franchini C. Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study. Physical Review B. 2012 Jul 30;86(1):014116. doi: 10.1103/PhysRevB.86.014116
Niu H, Wang J, Chen XQ, Li D, Li Y, Lazar P et al. Structure, bonding, and possible superhardness of CrB4. Physical Review B. 2012 Apr 25;85(14):144116. doi: 10.1103/PhysRevB.85.144116
Paier J, Ren X, Rinke P, Scuseria GE, Grüneis A, Kresse G et al. Assessment of correlation energies based on the random-phase approximation. New Journal of Physics. 2012;14:043002. doi: 10.1088/1367-2630/14/4/043002
Cordin M, Amann P, Menzel A, Bertel E, Baranov M, Diehl S et al. Comment on "Cleavage surface of the BaFe2-xCoxAs2 and FeySe1-xTex superconductors: A combined STM plus LEED study". Physical Review B. 2012;86(16):167401. doi: 10.1103/PhysRevB.86.167401
Shepherd JJ, Grüneis A, Booth GH, Kresse G, Alavi A. Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems. Physical Review B. 2012;86(3):035111. doi: 10.1103/PhysRevB.86.035111
Franz T, Zabloudil J, Mittendorfer F, Gragnaniello L, Parteder G, Allegretti F et al. Deformed Surface Oxides: Uncommon Structure of a (6x1) NiO Surface Oxide on Rh(111). The Journal of Physical Chemistry Letters. 2012;3(2):186-190. doi: 10.1021/jz201527z
Hintzsche LE, Fang C, Watts T, Marsman M, Jordan G, Lamers MWPE et al. Density functional theory study of the structural and electronic properties of amorphous silicon nitrides: Si3N4-x:H. Physical Review B. 2012;86(23):235204. doi: 10.1103/PhysRevB.86.235204
Nomura Y, Kaltak M, Nakamura K, Taranto C, Sakai S, Toschi A et al. Effective on-site interaction for dynamical mean-field theory. Physical Review B. 2012;86(8):085117 . doi: 10.1103/PhysRevB.86.085117
Jordan G, Marsman M, Kim YS, Kresse G. Fast iterative interior eigensolver for millions of atoms. Journal of Computational Physics. 2012;231(14):4836-4847. doi: 10.1016/j.jcp.2012.04.010
Marsman M, Jordan G, Hintzsche LE, Kim YS, Kresse G. Gaussian charge-transfer charge distributions for non-self-consistent electronic structure calculations. Physical Review B. 2012;85(11):115122. doi: 10.1103/PhysRevB.85.115122
Nagasako N, Asahi R, Hafner J. Ideal tensile and shear strength of a gum metal approximant: Ab initio density functional calculations. Physical Review B. 2012;85(2):24122. doi: 10.1103/PhysRevB.85.024122
Krajci M, Hafner J. Intermetallic Compound AlPd As a Selective Hydrogenation Catalyst: A DFT Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2012;116(10):6307-6319. doi: 10.1021/jp212317u
Franchini C, Allegretti F. Low Dimensionality and Epitaxial Stabilization in Metal-Supported Oxide Nanostructures: Mnx Oy on Pd(100) Mnx Oy. In Functional Metal Oxide Nanostructures. Springer New York LLC. 2012. p. 209-237. (Springer Series in Materials Sciences). doi: 10.1007/978-1-4419-9931-3_10
Franchini C, Kovácik R, Marsman M, Sathyanarayana Murthy S, He J, Ederer C et al. Maximally localized Wannier functions in LaMnO3 within PBE plus U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for e(g) perovskites. Journal of Physics: Condensed Matter. 2012;24(23):235602. doi: 10.1088/0953-8984/24/23/235602
Kresse G, Marsman M, Hintzsche LE, Flage-Larsen E. Optical and electronic properties of Si(3)N(4) and alpha-SiO(2). Physical Review B. 2012;85(4):045205. doi: 10.1103/PhysRevB.85.045205
Gruber C, Bedolla Velazquez P, Redinger J, Mohn P, Marsman M. p-electron magnetism in doped BaTiO3−xMx (M=C, N, B). Europhysics Letters. 2012;97(6):67008. doi: 10.1209/0295-5075/97/67008
Blonski P, Hafner J. Pt on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations. Journal of Chemical Physics. 2012;136(7):074701. doi: 10.1063/1.3684891
Showing entries 361 - 380 out of 632