First-Principles Study of Pressure-Induced Phase Transition in CuGaO₂

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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.