Structural Phase Transitions and Metallized Phenomena in Arsenic Telluride under High Pressure.
Structural Phase Transitions and Metallized Phenomena in Arsenic Telluride under High Pressure.
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DOI：
10.1021/acs.inorgchem.6b00073
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发表时间：
2016-04
影响因子：
4.6
通讯作者：
Jinggeng Zhao;Liuxiang Yang;Zhenhai Yu;Yong Wang;Chunyu Li;Ke Yang;Zhiguo Liu;Yi Wang
中科院分区：
文献类型：
--
作者：
Jinggeng Zhao;Liuxiang Yang;Zhenhai Yu;Yong Wang;Chunyu Li;Ke Yang;Zhiguo Liu;Yi Wang
本研究采用第一性原理计算、原位角色散X射线衍射法和原位电阻测量等方法对高气压下的碲化砷(As2Te3)进行了研究。从计算结果和实验结果中观察到结构相变和金属化现象。压缩时，α-As2Te3分别在α5.09和α13.2 Gpa下转变为∼‘和∼“相，并发生两次等结构相变。从13.2 Gpa开始，As_2Te_3开始转变为γ相，发生一次一级单斜晶型向单斜晶型的结构相变。根据第一性原理计算和电阻测量，压缩过程中的结构相变导致绝缘体(α相)穿过半金属(α‘相)转变为金属(α“和γ相)。As_2Te_3在压缩过程中结构和输运性质的变化有助于理解其他A_2B_3类化合物在高压下的性质。
In this study, first-principle calculations, in situ angle-dispersive X-ray diffraction, and in situ electrical resistance measurements were performed on arsenic telluride (As2Te3) under high pressure. Structural phase transitions and metallized phenomena were observed from the calculated and experimental results. Upon compression, α-As2Te3 transforms into phases α' and α″ at ∼5.09 and ∼13.2 GPa, respectively, with two isostructural phase transitions. From 13.2 GPa, As2Te3 starts to transform into phase γ, with one first-order monoclinic to monoclinic crystal structural phase transition. According to the first-principle calculations and electrical resistance measurements, the structural phase transitions in the compression process induce the transformation from an insulator (phase α) across a semimetal (phase α') into a metal (phases α″ and γ). The evolution of the structure and transport property upon compression on As2Te3 is helpful for understanding the properties of other A2B3-type compounds under high pressure.