Phase Transition and Physical Properties of InS
Phase Transition and Physical Properties of InS
复制标题
InS的相变和物理性质
DOI：
10.1088/0253-6102/69/2/211
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发表时间：
2018-02
期刊：
影响因子：
--
通讯作者：
Li Xu-Sheng
中科院分区：
文献类型：
--
作者：
Wang Hai-Yan;Li Xiao-Feng;Xu Lei;Li Xu-Sheng
Using the crystal structure prediction method based on particle swarm optimization algorithm, three phases (Pnnm, C2/m and Pm-3m) for InS are predicted. The new phase Pm-3m of InS under high pressure is firstly reported in the work. The structural features and electronic structure under high pressure of InS are fully investigated. We predicted the stable ground-state structure of InS was the Pnnm phase and phase transformation of InS from Pnnm phase to Pm-3m phase is firstly found at the pressure of about 29.5 GPa. According to the calculated enthalpies of InS with four structures in the pressure range from 20 GPa to 45 GPa, we find the C2/m phase is a metastable phase. The calculated band gap value of about 2.08 eV for InS with Pnnm structure at 0 GPa agrees well with the experimental value. Moreover, the electronic structure suggests that the C2/m and Pm-3m phase are metallic phases.(paper)
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