Structures and phase transitions of ScH3 under high pressure

doi:10.1088/1674-1056/22/5/057102

中国物理B ›› 2013, Vol. 22 ›› Issue (5): 57102-057102.doi: 10.1088/1674-1056/22/5/057102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Structures and phase transitions of ScH₃ under high pressure

孔博^{a b}, 周筑文^a, 陈德良^a, 令狐荣锋^a

a School of Physics & Electronic Sciences, Guizhou Normal College, Guiyang 550018, China;
b College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

收稿日期:2012-07-26 修回日期:2012-10-18 出版日期:2013-04-01 发布日期:2013-04-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11174214), the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20090181110080), the National Basic Research Program of China (Grant No. 2011CB808201), the Special Project for Research Conditions of High-level Talents of Guizhou Province, China (Grant No. TZJF-2008-42), and the Science Foundation of Guizhou Province Education Bureau, China (Grant No. 2010053).

Structures and phase transitions of ScH₃ under high pressure

Kong Bo (孔博)^{a b}, Zhou Zhu-Wen (周筑文)^a, Chen De-Liang (陈德良)^a, Ling-hu Rong-Feng (令狐荣锋)^a

a School of Physics & Electronic Sciences, Guizhou Normal College, Guiyang 550018, China;
b College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

Received:2012-07-26 Revised:2012-10-18 Online:2013-04-01 Published:2013-04-01
Contact: Kong Bo E-mail:kgzsfxy@sina.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11174214), the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20090181110080), the National Basic Research Program of China (Grant No. 2011CB808201), the Special Project for Research Conditions of High-level Talents of Guizhou Province, China (Grant No. TZJF-2008-42), and the Science Foundation of Guizhou Province Education Bureau, China (Grant No. 2010053).

摘要/Abstract

摘要： The structures and the phase transitions of ScH₃ under high pressure are investigated using first-principles calculations. The calculated structural parameters at zero pressure agree well with the available experimental data. With increasing pressure, the transition sequence hcp (GdH₃-type)→C2/m→fcc→hcp (YH₃-type)→Cmcm of ScH₃ is predicted first; the corresponding transition pressures at 0 K are 23 GPa, 25 GPa, 348 GPa, and 477 GPa, respectively. The C2/m symmetry structure is a possible candidate but not a good one as the intermediate state from hexagonal to cubic in ScH₃. On the other hand, via the analysis of the structures of hexagonal ScH_2.9, cubic ScH₃, and cubic ScH₂, we find that the repulsive interactions of H-H atoms must play an important role in the transition from hexagonal to cubic.

关键词: ab-initio calculations, phase transitions, high pressure

Abstract: The structures and the phase transitions of ScH₃ under high pressure are investigated using first-principles calculations. The calculated structural parameters at zero pressure agree well with the available experimental data. With increasing pressure, the transition sequence hcp (GdH₃-type)→C2/m→fcc→hcp (YH₃-type)→Cmcm of ScH₃ is predicted first; the corresponding transition pressures at 0 K are 23 GPa, 25 GPa, 348 GPa, and 477 GPa, respectively. The C2/m symmetry structure is a possible candidate but not a good one as the intermediate state from hexagonal to cubic in ScH₃. On the other hand, via the analysis of the structures of hexagonal ScH_2.9, cubic ScH₃, and cubic ScH₂, we find that the repulsive interactions of H-H atoms must play an important role in the transition from hexagonal to cubic.

Key words: ab-initio calculations, phase transitions, high pressure

中图分类号: (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

71.15.Pd

65.40.-b (Thermal properties of crystalline solids)

孔博, 周筑文, 陈德良, 令狐荣锋. Structures and phase transitions of ScH₃ under high pressure[J]. 中国物理B, 2013, 22(5): 57102-057102.

Kong Bo (孔博), Zhou Zhu-Wen (周筑文), Chen De-Liang (陈德良), Ling-hu Rong-Feng (令狐荣锋). Structures and phase transitions of ScH₃ under high pressure[J]. Chin. Phys. B, 2013, 22(5): 57102-057102.

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Structures and phase transitions of ScH₃ under high pressure

Structures and phase transitions of ScH₃ under high pressure

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