Ab initio Modeling of Boron Impurities Influence on Electronic Structure of Titanium Carbide

Автор(ы) T.V. Gorkavenko1 , I.V. Plyushchay1 , O.I. Plyushchay2

1Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Str., 01601 Kyiv, Ukraine

2G.V. Kurdyumov Institute for Metal Physics of the N.A.S. of Ukraine, 36, Academician Vernadsky Boulevard, 03142 Kyiv, Ukraine

Выпуск Том 10, Год 2018, Номер 6
Даты Получено 21.09.2018; в отредактированной форме 28.11.2018; опубликовано online 18.12.2018
Ссылка T.V. Gorkavenko, I.V. Plyushchay, O.I. Plyushchay, J. Nano- Electron. Phys. 10 No 6, 06018 (2018)
DOI https://doi.org/10.21272/jnep.10(6).06018
PACS Number(s) 71.22. + i, 71.55. – i, 31.15.es, 81.05.Je
Ключевые слова Titanium carbide, Boron impurity, Electronic structure (3) .

The first principle calculation of the influence of boron impurities on the electronic structure of titanium carbide are presented. The calculation was performed using the density functional method in a generalized gradient approximation using the ABINIT program package. The total energy of the titanium carbide supercell with different amounts and location of impurity atoms is calculated. It is found that impurity boron atoms do not exhibit tendency to clusterization. The electronic structure changes and the general features of TiC supercell with boron impurities versus different impurities positions are analyzed. The impurity subzone of boron atoms between the local electron spectra 2s and 2p carbon states is formatted. The width and shape of the impurity subzone depends on the location and number of impurity atoms.

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