Title of article
First-principles study of zinc-blende to rocksalt phase transition in BP and BAs
Author/Authors
Cui، نويسنده , , Shouxin and Feng، نويسنده , , Wenxia and Hu، نويسنده , , Haiquan and Feng، نويسنده , , Zhenbao and Wang، نويسنده , , Yuanxu، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2009
Pages
4
From page
1386
To page
1389
Abstract
The structural and electronic properties of BP and BAs are investigated by first-principles pseudopotential method. The calculations show the structural phase transition from zinc-blende (ZB) structure to rocksalt (RS) structure at the transition pressure of 142 GPa for BP and 134 GPa for BAs. The ZB phase of BP and BAs remains indirect gaps upon applying hydrostatic pressure, while RS phase of BP and BAs is semimetal at the transition pressure.
Keywords
Electronic band structures , Semimetal , Semiconductors , Phase transitions
Journal title
Computational Materials Science
Serial Year
2009
Journal title
Computational Materials Science
Record number
1684382
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