bsuirДоклады БГУИРDoklady BGUIR1729-76482708-0382БГУИР10.35596/1729-7648-2021-19-8-87-91bsuir-3251Research ArticleЭЛЕКТРОНИКА, РАДИОФИЗИКА, РАДИОТЕХНИКА, ИНФОРМАТИКАELECTRONICS, RADIOPHYSICS, RADIOENGINEERING, INFORMATICSInfluence of exchange-correlation functional on the structural and electronic properties of periodic structures with transition metal atomsInfluence of exchange-correlation functional on the structural and electronic properties of periodic structures with transition metal atomsBaranavaM. SBaranavaM. S.

Maryia Sergeevna Baranava – Researcher at R&D Lab. 4.4 “Computer-Aided Design of Micro- and Nanoelectronic Systems”

220013, Republic of Belarus, Minsk, P. Brovka St., 6, Belarusian State University of Informatics and Radioelectronics

baranova@bsuir.byBelarusian State University of Informatics and RadioelectronicsBelarusian State University of Informatics and Radioelectronics2021030120221988791Copyright © Baranava M.S., 20222022Baranava M.S.Baranava M.S.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://doklady.bsuir.by/jour/article/view/3251

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. It has been shown that LDA exhibits 0.4 % and 5.2 % overestimations of the lattice constants for a and c, respectively. GGA (OR) overestimates a by 0.58 % and underestimates c by 4 %. The influence of the Hubbard correction on the band gap was also investigated. If Ueff is applied to the d-electrons, then the band gap will decrease. This is due to the hybridization of the p-electrons of the chalcogen and the d-electrons of the transition metal. Thus, GGA demonstrates better agreement with the experiment. The convergence of the calculation of the total energy with a change in the k-points and the cutoff energy were also investigated.

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. It has been shown that LDA exhibits 0.4 % and 5.2 % overestimations of the lattice constants for a and c, respectively. GGA (OR) overestimates a by 0.58 % and underestimates c by 4 %. The influence of the Hubbard correction on the band gap was also investigated. If Ueff is applied to the d-electrons, then the band gap will decrease. This is due to the hybridization of the p-electrons of the chalcogen and the d-electrons of the transition metal. Thus, GGA demonstrates better agreement with the experiment. The convergence of the calculation of the total energy with a change in the k-points and the cutoff energy were also investigated.

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The authors declare that there are no conflicts of interest present.