First-principles calculations of structure and high pressure phase transition in gallium nitride

• 来源期刊: 中国物理B（英文版）
• 关键词: transition phase generalized gradient approximation GaN
• 年，卷（期）: 2007,（12）
• 页码范围: 3772-3776
• 页数: 5页
• 语种: 英文

摘要

The phase transitions of semiconductor GaN from the Wurtzite (WZ) structure and the zinc-blende (ZB) structure to the rocksalt (RS) structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotential scheme in the generalized gradient approximation (GGA)correction. It is found that the phase transitions from the WZ structure and the ZB structure to the RS structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively. The lattice parameters, bulk moduli and their pressure derivatives of these structures of GaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume V/Vo on pressure P is also successfully obtained.