Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QU...

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Principais autores:	Vandana B. Parmar, Aditya M. Vora
Formato:	Artigo
Idioma:	Inglês
Publicado em:	V.N. Karazin Kharkiv National University Publishing 2021-03-01
coleção:	East European Journal of Physics
Assuntos:	density functional theory (dft) transition metal dichalcogenide compounds (tmdcs) generalized gradient approximation (gga) quantum espresso code intercalated compound ultra-soft pseudopotential
Acesso em linha:	https://periodicals.karazin.ua/eejp/article/view/16925
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