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2010 | 8 | 4 | 628-633
Article title

First-principles study of zinc-blende to rocksalt phase transition in BN

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EN
Abstracts
EN
The structural, electronic and elastic properties of the cubic boron nitride (BN) compound are investigated by a first-principle pseudopotential method. The calculations show that the structural phase transition from the zinc-blende(ZB) structure to the rocksalt (RS) structure occurs at a transition pressure of 1088 GPa and with a volume reduction of 3.1%. Both the ZB and RS structures of BN have indirect gaps, with energy gaps of 4.80 eV and 2.11 eV, respectively. The positive pressure derivative of the indirect band gap (Γ-X) energy for the the ZB phase and the predicted ultrahigh metallization pressure are attributed to the absence of d occupations in the valence bands. The increase of the shear modulus with increasing pressure implies that the lattice stability becomes higher when BN is compressed.
Contributors
author
  • School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, P. R. China, shouxincui@lcu.edu.cn
author
  • School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, P. R. China
author
  • School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, P. R. China
author
  • School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, P. R. China
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-009-0111-z
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