First-principles study of zinc-blende to rocksalt phase transition in BP and BAs

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• 作者：Shouxin Cui ; Wenxia Feng ; Haiquan Hu ; Zhenbao Feng ; Yuanxu Wang
• 关键词：Semiconductors ; Phase transitions ; Electronic band structures ; Semimetal
• 刊名：Computational Materials Science
• 出版年：2009
• 出版时间：February 2009
• 年：2009
• 卷：44
• 期：4
• 页码：1386-1389
• 全文大小：399 K

文摘

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.