Publications
Showing entries 141 - 160 out of 285
2011
Nagoya A, Asahi R, Kresse G. First-principles study of Cu(2)ZnSnS(4) and the related band offsets for photovoltaic applications. Journal of Physics: Condensed Matter. 2011;23(40):404203. doi: 10.1088/0953-8984/23/40/404203
Mittendorfer F, Garhofer A, Redinger J, Klimeš J, Harl J, Kresse G. Graphene on Ni(111): Strong interaction and weak adsorption. Physical Review B. 2011;84(20):201401. doi: 10.1103/PhysRevB.84.201401
Martin NM, Knudsen J, Blomberg S, Gustafson J, Andersen JN, Lundgren E et al. High-resolution core-level spectroscopy study of the ultrathin aluminum oxide film on NiAl(110). Physical Review B. 2011;83(12):125417. doi: 10.1103/PhysRevB.83.125417
Schimka L, Harl J, Kresse G. Improved hybrid functional for solids: The HSEsol functional. Journal of Chemical Physics. 2011;134(2):024116. doi: 10.1063/1.3524336
Sun J, Marsman M, Ruzsinszky A, Kresse G, Perdew JP. Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional. Physical Review B. 2011;83(12):121410(R). doi: 10.1103/PhysRevB.83.121410
Grüneis A, Booth GH, Marsman M, Spencer J, Alavi A, Kresse G. Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set. Journal of Chemical Theory and Computation. 2011;7(9):2780-2785. doi: 10.1021/ct200263g
Van Setten MJ, Gremaud R, Brocks G, Dam B, Kresse G, de Wijs G. Optical response of the sodium alanate system: GW(0)-BSE calculations and thin film measurements. Physical Review B. 2011;83(3):035422. doi: 10.1103/PhysRevB.83.035422
Stroppa A, Kresse G, Continenza A. Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional. Physical Review B. 2011;83(8):085201. doi: 10.1103/PhysRevB.83.085201
Sun J, Marsman M, Csonka GI, Ruzsinszky A, Hao P, Kim YS et al. Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method. Physical Review B. 2011;84(3):035117. doi: 10.1103/PhysRevB.84.035117
Lauritsen JV, Porsgaard S, Rasmussen MK, Jensen MCR, Bechstein R, Meinander K et al. Stabilization Principles for Polar Surfaces of ZnO. ACS Nano. 2011;5(7):5987-5994. doi: 10.1021/nn2017606
2010
Schimka L, Harl J, Stroppa A, Grüneis A, Marsman M, Mittendorfer F et al. Accurate surface and adsorption energies from many-body perturbation theory. Nature Materials. 2010;9(9):741-744. doi: 10.1038/nmat2806
Harl J, Schimka L, Kresse G. Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids. Physical Review B. 2010;81(11):115126. doi: 10.1103/PhysRevB.81.115126
Seriani N, Mittendorfer F, Kresse G. Carbon in palladium catalysts: A metastable carbide. Journal of Chemical Physics. 2010;132(2):024711. doi: 10.1063/1.3290813
Lebegue S, Harl J, Gould T, Angyan JG, Kresse G, Dobson J. Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation. Physical Review Letters. 2010;105(19):196401. doi: 10.1103/PhysRevLett.105.196401
Nagoya A, Asahi R, Wahl R, Kresse G. Defect formation and phase stability of Cu2ZnSnS4 photovoltaic material. Physical Review B. 2010;81(11):113202. doi: 10.1103/PhysRevB.81.113202
Janotti A, Varley JB, Rinke P, Umezawa N, Kresse G, Van de Walle CG. Hybrid functional studies of the oxygen vacancy in TiO2. Physical Review B. 2010;81(8):085212. doi: 10.1103/PhysRevB.81.085212
Paier J, Janesko BG, Henderson TM, Scuseria GE, Grüneis A, Kresse G. Hybrid functionals including random phase approximation correlation and second-order screened exchange. Journal of Chemical Physics. 2010;132(9):094103. doi: 10.1063/1.3317437
Paier J, Janesko BG, Henderson TM, Scuseria GE, Grüneis A, Kresse G. Hybrid functionals including random phase approximation correlation and second-order screened exchange (vol 132, 094103, 2010). Journal of Chemical Physics. 2010;133(7):179902. doi: 10.1063/1.3501928
Vlad A, Stierle A, Marsman M, Kresse G, Costina I, Dosch H et al. Metastable surface oxide on CoGa(100): Structure and stability. Physical Review B. 2010;81(11):115402. doi: 10.1103/PhysRevB.81.115402
Grüneis A, Marsman M, Kresse G. Second-order Moller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties. Journal of Chemical Physics. 2010;133(7):074107. doi: 10.1063/1.3466765
Showing entries 141 - 160 out of 285