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6 papers · 1 filter
Performance Improvement of Deorbitalized Exchange-Correlation Functionals
H. Francisco, B. Thapa, S. B. Trickey +1
Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a dependence…
Locality of correlation in density functional theory
Kieron Burke, Antonio Cancio, Tim Gould +1
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-) limit for all matter, i.e,…
Cr doped III-V nitrides: potential candidates for spintronics
B. Amin, S. Arif, Iftikhar Ahmad +4
Studies of Cr-doped III-V nitrides, dilute magnetic alloys, in the zinc-blende crystal structure are presented. The objective of the work is to investigate half-metallicity in Al(0…
Ab-initio study of the bandgap engineering of Al(1-x)Ga(x)N for optoelectronic applications
B. Amin, Iftikhar Ahmad, M. Maqbool +2
A theoretical study of Al(1-x)Ga(x)N, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and n…
Investigation of structural and optoelectronic properties of BaThO3
G. Murtaza, Iftikhar Ahmad, B. Amin +5
Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and dir…
Beyond the local approximation to exchange and correlation: the role of the Laplacian of the density in the energy density of Si
Antonio C. Cancio, M. Y. Chou
We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local de…