Publications
Showing entries 181 - 200 out of 284
2008
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
Stierle A, Streitel R, Nolte P, Vlad A, Costina I, Marsman M et al. Real time observation of ultrathin epitaxial oxide growth during alloy oxidation. New Journal of Physics. 2007;9:331. doi: 10.1088/1367-2630/9/9/331
Showing entries 181 - 200 out of 284