Sublattice effect on the formation of the band structure of crystals with the chalcopyrite lattice: B2CN, BC2N, BCN2
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- 作者：Yu. M. Basalaev
- 关键词：chalcopyrite ; antichalcopyrite ; sublattice ; B2CN ; BC2N ; BCN2
- 刊名：Journal of Structural Chemistry
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：57
- 期：1
- 页码：8-13
- 全文大小：372 KB
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1. Kemerovo State University, Kemerovo, Russia - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Inorganic Chemistry
Physical Chemistry
Atoms, Molecules, Clusters and Plasmas
Atomic and Molecular Structure and Spectra
Solid State Physics and Spectroscopy
Russian Library of Science - 出版者：Springer New York
- ISSN：1573-8779
文摘
Three possible models of the ordered arrangement of B, C, and N atoms in chalcopyrite sublattices are considered. Crystal lattice parameters are obtained from the first principles, band spectra are calculated, and the role of B, C, and N atoms in the formation of chemical bonds and the valence band in the B2CN, BC2N, and BCN2 crystals is revealed.