期刊
PHYSICAL REVIEW B
卷 79, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.085104
关键词
APW calculations; density functional theory; electronic structure; lattice constants; orbital calculations
资金
- Austrian Science Fund [P20271-N17]
- Austrian Science Fund (FWF) [P20271] Funding Source: Austrian Science Fund (FWF)
The exchange-correlation functionals of the generalized gradient approximation (GGA) are still the most used for the calculations of the geometry and electronic structure of solids. The PBE functional [J. P. Perdew , Phys. Rev. Lett. 77, 3865 (1996)], the most common of them, provides excellent results in many cases. However, very recently other GGA functionals have been proposed and compete in accuracy with the PBE functional, in particular for the structure of solids. We have tested these GGA functionals, as well as the local-density approximation (LDA) and TPSS (meta-GGA approximation) functionals, on a large set of solids using an accurate implementation of the Kohn-Sham equations, namely, the full-potential linearized augmented plane-wave and local orbitals method. Often these recently proposed GGA functionals lead to improvement over LDA and PBE, but unfortunately none of them can be considered as good for all investigated solids.
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