Range-separated hybrid exchange-correlation functional analyses of anatase TiO2doped with W, N, S, W/N, or W/S
نویسندگان
چکیده
منابع مشابه
Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids.
We report a plane wave-projector augmented wave implementation of the recently proposed exchange-only range separated hybrid (RSHX) density functional [Gerber and Angyan, Chem. Phys. Lett. 415, 100 (2005)] and characterize its performance in the local density approximation (RSHXLDA) for a set of archetypical solid state systems, as well as for some transition metal oxides. Lattice parameters, b...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2012
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.86.205112