Calculations within DFT framework of the electronic and optical properties of quaternary sulfide Tl2PbSiS4, a prospective optoelectronic semiconductor
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00392
Abstract: Abstract We report results of computation within framework of density functional theory (DFT) of the electronic band-structure of quaternary thallium lead silicon sulfide, Tl2PbSiS4. Especially, we employ different approaches for exchange correlation (XC) potential to… read more here.
Keywords: sulfide tl2pbsis4; quaternary sulfide; dft framework; calculations within ... See more keywords
Probing the physical properties of M2LiCeF6 (M = Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework
Sign Up to like & getrecommendations! Published in 2023 at "RSC Advances"
DOI: 10.1039/d3ra01451g
Abstract: Herein, the optoelectronic, structural, thermoelectric, and elastic characteristics of M2LiCeF6 (M = Rb and Cs) double perovskite compounds were investigated using ab initio modeling in the DFT framework. The Birch–Murnaghan fitting curve used for the… read more here.
Keywords: properties m2licef6; dft framework; energy; perovskite compounds ... See more keywords