Structural and electronic phase transitions of ThS2 from first-principles calculations
Guo, YL; Wang, CY; Qiu, WJ; Ke, XZ; Huai, P; Cheng, C; Zhu, ZY; Chen, CF; Ke, XZ (reprint author), East China Normal Univ, Inst Theoret Phys, Dept Phys, Shanghai 200241, Peoples R China.
2016
发表期刊PHYSICAL REVIEW B
ISSN2469-9950
卷号94期号:13页码:-
文章类型期刊论文
摘要Thorium and its compounds have received considerable attention in recent years due to the renewed interest in developing the thorium fuel cycle as an alternative nuclear energy technology. There is pressing current need to explore the physical properties essential to the fundamental understanding and practical application of these materials. Here we report on a computational study of thorium disulfide (ThS2), which plays an important role in the thorium fuel reprocessing cycle. We have employed the density functional theory and evolutionary structure search methods to determine the crystal structures, electronic band structures, phonon dispersions and density of states, and thermodynamic properties of ThS2 under various pressure and temperature conditions. Our calculations identify several crystalline phases of ThS2 and a series of structural phase transitions induced by pressure and temperature. The calculated results also reveal electronic phase transitions from the semiconducting state in the low-pressure phases of ThS2 in the Pnma and Fm (3) over barm symmetry to the metallic state in the high-pressure phases of ThS2 in the Pnma and I4/mmm symmetry. These results explain the experimental observation of the thermodynamic stability of the Pnma phase of ThS2 at the ambient conditions and a pressure-induced structural phase transition in ThS2 around 40 GPa. Moreover, the present study reveals considerable additional information on the structural and electronic properties of ThS2 in a wide range of pressure and temperature. Such information provides key insights into the fundamental material behavior and the underlying mechanisms that lay the foundation for further exploration and application of ThS2.
DOI10.1103/PhysRevB.94.134104
收录类别SCI
语种英语
WOS记录号WOS:000385240100001
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/26633
专题中科院上海应用物理研究所2011-2018年
通讯作者Ke, XZ (reprint author), East China Normal Univ, Inst Theoret Phys, Dept Phys, Shanghai 200241, Peoples R China.
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Guo, YL,Wang, CY,Qiu, WJ,et al. Structural and electronic phase transitions of ThS2 from first-principles calculations[J]. PHYSICAL REVIEW B,2016,94(13):-.
APA Guo, YL.,Wang, CY.,Qiu, WJ.,Ke, XZ.,Huai, P.,...&Ke, XZ .(2016).Structural and electronic phase transitions of ThS2 from first-principles calculations.PHYSICAL REVIEW B,94(13),-.
MLA Guo, YL,et al."Structural and electronic phase transitions of ThS2 from first-principles calculations".PHYSICAL REVIEW B 94.13(2016):-.
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