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Fizika Tverdogo Tela, 2019, Volume 61, Issue 12, Pages 2488–2492
DOI: https://doi.org/10.21883/FTT.2019.12.48583.547
(Mi ftt8598)
 

This article is cited in 1 scientific paper (total in 1 paper)

Semiconductors

Features of forming the electronic structure at synthesis of Ti2AlC, Ti2AlN, Ti2SiC, and Ti2SiN compounds

V. G. Zavodinskуa, O. A. Gorkushab

a Institute for Material Studies, Khabarovsk Division, Far-Eastern Branch of the Russian Academy of Sciences, Khabarovsk
b Khabarovsk Division of the Institute for Applied Mathematics, Far Eastern Branch, Russian Academy of Sciences
Full-text PDF (503 kB) Citations (1)
Abstract: The electronic structure and total energy of the Ti2AlC, Ti2AlN, Ti2SiC, and Ti2SiN compounds are investigated by methods of the density functional theory and pseudopotentials. Electron state density curves have been constructed for crystal systems and for systems differing in order. It has been shown that even in completely disordered systems there is a qualitative similarity of the electronic structure with an electronic structure of the respective crystalline compounds. This similarity is further enhanced as the degree of ordering increases. The total energy of the studied systems grows with increasing disorderance in about the same way for all studied systems except Ti2SiC. In the latter case, it turns out to be much more sensitive to the degree of disordering, which seems to be due to the greater role of the covalent component of interatomic bonds.
Keywords: electronic structure, density functional theory, ternary compounds, disordering.
Received: 08.07.2017
Revised: 08.07.2017
Accepted: 16.07.2017
English version:
Physics of the Solid State, 2019, Volume 61, Issue 12, Pages 2520–2524
DOI: https://doi.org/10.1134/S1063783419120618
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: V. G. Zavodinskу, O. A. Gorkusha, “Features of forming the electronic structure at synthesis of Ti2AlC, Ti2AlN, Ti2SiC, and Ti2SiN compounds”, Fizika Tverdogo Tela, 61:12 (2019), 2488–2492; Phys. Solid State, 61:12 (2019), 2520–2524
Citation in format AMSBIB
\Bibitem{ZavGor19}
\by V.~G.~Zavodinskу, O.~A.~Gorkusha
\paper Features of forming the electronic structure at synthesis of Ti$_{2}$AlC, Ti$_{2}$AlN, Ti$_{2}$SiC, and Ti$_{2}$SiN compounds
\jour Fizika Tverdogo Tela
\yr 2019
\vol 61
\issue 12
\pages 2488--2492
\mathnet{http://mi.mathnet.ru/ftt8598}
\crossref{https://doi.org/10.21883/FTT.2019.12.48583.547}
\elib{https://elibrary.ru/item.asp?id=42571159}
\transl
\jour Phys. Solid State
\yr 2019
\vol 61
\issue 12
\pages 2520--2524
\crossref{https://doi.org/10.1134/S1063783419120618}
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  • https://www.mathnet.ru/eng/ftt8598
  • https://www.mathnet.ru/eng/ftt/v61/i12/p2488
  • This publication is cited in the following 1 articles:
    1. Pei Liu, Zhenwei Liu, Bo Hou, Aiqin Wang, Jingpei Xie, Zhenbo Wang, “A systematic investigation on the surface properties of Ti2AlC via first-principles calculations”, Surface Science, 735 (2023), 122337  crossref
    Citing articles in Google Scholar: Russian citations, English citations
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