Influence of exchange-correlation functional on the structural and electronic properties of periodic structures with transition metal atoms

Influence of exchange-correlation functional on the structural and electronic properties of periodic structures with transition metal atoms

The influence of the exchange-correlation functional on the crystal fundamental property calculation is shown. CrGeTe3, compound with transition metals, was used for the simulation of structural and electronic properties. The calculations were carried out using such functional classes as LDA and GGA...

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Bibliographic Details
Main Author: M. S. Baranava
Format: Article
Language:Russian
Published: Educational institution «Belarusian State University of Informatics and Radioelectronics» 2022-01-01
Series:Doklady Belorusskogo gosudarstvennogo universiteta informatiki i radioèlektroniki
Subjects:
exchange-correlation functional
dft
vasp
gga
lda
Online Access:https://doklady.bsuir.by/jour/article/view/3251

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