First principles studies of CsLnCdTe3 (Ln = Gd−Tm) for green energy resources
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00427
Abstract: Abstract The structural, electronic, optical and thermoelectric properties of alkali metal cadmium telluride CsLnCdTe3 (Ln = Gd–Tm) semiconductors are investigated using density functional theory. The structural parameters are calculated using generalized gradient approximation which show a close… read more here.
Keywords: energy; cslncdte3 green; band; studies cslncdte3 ... See more keywords
First principles studies of superhard BC6N phases with unexpected 1D metallicity
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.02.017
Abstract: Abstract Three novel sp2-sp3 hybridized BC6N phases with a sandwich structure, including a type of orthorhombic BC6N (o-BC6N) and two types of tetragonal BC6N (t-BC6N-1 and t-BC6N-2), are investigated through first principles calculations. The structural… read more here.
Keywords: bc6n phases; bc6n; metallicity; principles studies ... See more keywords
First-principles studies of Ti n+1 SiN n (n = 1, 2, 3) MAX phase
Sign Up to like & getrecommendations! Published in 2020 at "Philosophical Magazine"
DOI: 10.1080/14786435.2020.1759835
Abstract: ABSTRACT In this study, the structural, electronic, mechanical, lattice dynamical and thermodynamic characteristics of ( 1, 2 and 3) phase compounds were investigated using the first principle calculations. These ternary nitride compounds were found to… read more here.
Keywords: phase; max phase; sin max; studies sin ... See more keywords
Comprehensive first-principles studies on phase stability of copper-based halide perovskite derivatives A l Cu m X n (A = Rb and Cs; X = Cl, Br, and I)
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Semiconductors"
DOI: 10.1088/1674-4926/41/5/052201
Abstract: Recently, inorganic copper-based halide perovskites and their derivatives (CHPs) with chemical formulas AlCumXn (A = Rb and Cs; X = Cl, Br and I; l, m, and n are integers.), have received increasing attention in… read more here.
Keywords: copper based; principles studies; comprehensive first; first principles ... See more keywords
Brillouin Scattering and First-Principles Studies of BaMO3 (M = Ti, Zr, and Cu) Perovskites
Sign Up to like & getrecommendations! Published in 2022 at "Materials"
DOI: 10.3390/ma15196747
Abstract: Perovskite oxides with the general formula ABO3 comprise a large number of families among the structures of oxide-based materials, and currently, several perovskite structures have been identified. From a variety of compositions and structures, various… read more here.
Keywords: brillouin scattering; scattering first; bamo3 perovskites; studies bamo3 ... See more keywords