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

• Authors: Shouxin Cui , Wenxia Feng , Haiquan Hu , Zhenbao Feng
• Languages of publication: 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.

Keywords

EN

phase transition; electronic properties; elastic properties; ab initio

Discipline

• 61.50.Ks: Crystallographic aspects of phase transformations; pressure effects(see also 81.30.Hd in materials science)
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.20.Nr: Semiconductor compounds

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2010
• Volume: 8
• Issue: 4
• Pages: 628-633

Dates

published

1 - 8 - 2010

online

22 - 5 - 2010

Contributors

author

Shouxin Cui

• School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, P. R. China

author

Wenxia Feng

• School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, P. R. China

author

Haiquan Hu

• School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, P. R. China

author

Zhenbao Feng

• School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, P. R. China

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Identifiers

DOI

10.2478/s11534-009-0111-z