Publications
Showing entries 181 - 200 out of 285
2008
Wirtz L, Marini A, Grüning M, Attaccalite C, Kresse G, Rubio A. Comment on "Huge Excitonic Effects in Layered Hexagonal Boron Nitride". Physical Review Letters. 2008;100(18):189701. doi: 10.1103/PhysRevLett.100.189701
Oba F, Togo A, Tanaka I, Paier J, Kresse G. Defect energetics in ZnO: A hybrid Hartree-Fock density functional study. Physical Review B. 2008;77(24):245202. doi: 10.1103/PhysRevB.77.245202
Paier J, Marsman M, Kresse G. Dielectric properties and excitons for extended systems from hybrid functionals. Physical Review B. 2008;78:121201(R). doi: 10.1103/PhysRevB.78.121201
Marsman M, Paier J, Stroppa A, Kresse G. Hybrid functionals applied to extended systems. Journal of Physics: Condensed Matter. 2008;20:064201. doi: 10.1088/0953-8984/20/6/064201
Grüneis A, Hummer K, Marsman M, Kresse G. Nonlinear behavior of the band gap of Pb1−xEuxSe (0≤x≤1) from first principles. Physical Review B. 2008;78(16):165103. doi: 10.1103/PhysRevB.78.165103
Ramos LE, Paier J, Kresse G, Bechstedt F. Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory. Physical Review B. 2008;78:195423 . doi: 10.1103/PhysRevB.78.195423
Stroppa A, Kresse G, Continenza A. Spin polarization tuning in Mn5-xFexGe3. Applied Physics Letters. 2008;93(9):092502. doi: 10.1063/1.2977469
Wahl R, Vogtenhuber D, Kresse G. SrTiO3 and BaTiO3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals. Physical Review B. 2008;78(10):104116. doi: 10.1103/PhysRevB.78.104116
Klikovits J, Schmid MA, Merte LR, Varga P, Westerström R, Resta A et al. Step-Orientation-Dependent Oxidation: From 1D to 2D Oxides. Physical Review Letters. 2008;101(26):266104. doi: 10.1103/PhysRevLett.101.266104
Westerström R, Weststrate CJ, Resta A, Mikkelsen A, Schnadt J, Andersen JN et al. Stressing Pd atoms: Initial oxidation of the Pd(1 1 0) surface. Surface Science. 2008;602(14):2440-2447. doi: 10.1016/j.susc.2008.05.033
Mattsson AE, Armiento R, Paier J, Kresse G, Wills JM, Mattsson TR. The AM05 density functional applied to solids. Journal of Chemical Physics. 2008;128:084714. doi: 10.1063/1.2835596
Stroppa A, Kresse G. The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies. New Journal of Physics. 2008;10:063020. doi: 10.1088/1367-2630/10/6/063020
2007
Stroppa A, Termentzidis K, Paier J, Kresse G, Hafner J. CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set. Physical Review B. 2007 Nov;76(19):195440. doi: 10.1103/PhysRevB.76.195440
Hummer K, Grüneis A, Kresse G. Structural and electronic properties of lead chalcogenides from first principles. Physical Review B. 2007 May 21;75(19):195211. doi: 10.1103/PhysRevB.75.195211
Harl J, Kresse G, Sun LD, Hohage M, Zeppenfeld P. Ab initio reflectance difference spectra of the bare and adsorbate covered Cu(110) surfaces. Physical Review B. 2007;76(3):035436. doi: 10.1103/PhysRevB.76.035436
Shishkin M, Marsman M, Kresse G. Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections. Physical Review Letters. 2007;99(24):246403. doi: 10.1103/PhysRevLett.99.246403
Franchini C, Podloucky R, Paier J, Marsman M, Kresse G. Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations. Physical Review B. 2007;75(19):195128. doi: 10.1103/PhysRevB.75.195128
Da Silva JLF, Ganduglia-Pirovano MV, Sauer J, Bayer V, Kresse G. Hybrid functionals applied to rare-earth oxides: The example of ceria. Physical Review B. 2007;75(4):045121. doi: 10.1103/PhysRevB.75.045121
Mittendorfer F, Seriani N, Dubay O, Kresse G. Morphology of mesoscopic Rh and Pd nanoparticles under oxidizing conditions. Physical Review B. 2007;76(23):233413. doi: 10.1103/PhysRevB.76.233413
Fuchs F, Furthmüller J, Bechstedt F, Shishkin M, Kresse G. Quasiparticle band structure based on a generalized Kohn-Sham scheme. Physical Review B. 2007;76(11):115109. doi: 10.1103/PhysRevB.76.115109
Showing entries 181 - 200 out of 285