First-Principles Study of Pressure-Induced Phase Transition in CuGaOlus-plus">2
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- 作者：Cheng-Lu Jiang ; Qi-Jun Liu ; Zheng-Tang Liu
- 关键词：Phase transition ; Elastic properties ; CuGaO2 ; Density ; functional theory
- 刊名：Brazilian Journal of Physics
- 出版年：2017
- 出版时间：February 2017
- 年：2017
- 卷：47
- 期：1
- 页码：42-45
- 全文大小：
- 刊物类别：Physics and Astronomy
- 刊物主题：Physics, general;
- 出版者：Springer US
- ISSN：1678-4448
- 卷排序：47
文摘
We have studied the structural, elastic, electronic properties, and pressure-induced phase transition of CuGaO2 by using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The obtained ground state properties of three phases were in agreement with previous works. The calculated enthalpy variations with pressure showed that the structural phase transition (β → 3R/2H) appeared at 65.5 ± 1 GPa. The changes in volume and band gap of β phase showed that there was a break between 30 and 40 GPa. The independent elastic constants of three phases were calculated. The 3R, 2H, and β phases were all mechanical stability and behaved in ductile manner under zero pressure.