Browsing by Keywords "Generalized gradient approximations"
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Band Structure and Optical Properties of Kesterite Type Compounds: First principle calculations
(Institute of Physics Publishing, 2017)In present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4 (Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation ... -
Characterization of platinum nitride from first-principles calculations
(Institute of Physics Publishing, 2009)We have performed a systematic study of the ground state properties of the zinc-blende, rock-salt, tetragonal, cuprite, fluorite and pyrite phases of platinum nitride by using the plane wave pseudopotential calculations ... -
Electronic structure of half-metallic ferromagnet Co2MnSi at high-pressure
(Springer New York LLC, 2010)In this study, first principles calculation results of the half-metallic ferromagnetic Heusler compound Co2MnSi are presented. All calculations are based on the spin-polarized generalized gradient approximation (σ-GGA) of ... -
Optical properties of the narrow-band ferroelectrics: first principle calculations
(Taylor & Francis Inc., 2015)Based on density functional theory, we have studied the electronic, and optical properties of narrow-band ferroelectric compounds - (Ge,Sn) Te. Generalized gradient approximation has been used for modeling exchange-correlation ...
