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First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure
Guo, YL; Chen, JC; Wang, CY; Jiao, ZY; Ke, XZ; Huai, P
2018
Source PublicationJOURNAL OF NUCLEAR MATERIALS
ISSN0022-3115
Volume508Issue:-Pages:147-153
Subtype期刊论文
AbstractBy merging ab initio calculations and particle-swarm optimization algorithm, we have predicted two new phases of thorium dichalcogenides ThX2 (X = S, Se and Te) in the Fm (3) over barm and I4/mmm symmetry. The Fm (3) over barm phase is proved to be the ground-state phase of ThS2 and ThSe2. The calculated enthalpies indicate that the Fm (3) over barm to Pnma phase transition pressures are about 2.3 GPa and 0.35 GPa for ThS2 and ThSe2, respectively; and the Pnma to I4/mmm phase transition pressures are about 37 GPa, 17 GPa and 2 GPa for ThS2, ThSe2 and ThTe2, respectively. The phonon dispersion curves and elastic constants suggest that all of the Fm (3) over barm, Pnma and I4/mmm phases are dynamically and mechanically stable. The electronic calculations show that a pressure-induced semiconductor to metal transitions of these three compounds will occur following the Pnma to I4/mmm phase transition. Our calculated bulk modulus B-0 and elastic constants C-ij of the various phases of these compounds show that the materials become softer one after another from ThS2 to ThSe2 and then to ThTe2. (C) 2018 Elsevier B.V. All rights reserved.
KeywordTOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD AB-INITIO BASIS-SET STABILITY PHASE TRANSITION PARAMETERS CARBIDE STATE
DOI10.1016/j.jnucmat.2018.05.008
Indexed BySCI
Language英语
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/30947
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Henan Inst Technol, Dept Elect & Commun Engn, Xinxiang 453003, Peoples R China
2.Henan Inst Technol, Dept Elect Engn, Xinxiang 453003, Peoples R China
3.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
4.East China Normal Univ, Dept Phys, Shanghai 200241, Peoples R China
5.Henan Normal Univ, Coll Phys & Mat Sci, Engn Lab Optoelect Technol & Adv Mfg Henan Prov, Xinxiang 453007, Peoples R China
Recommended Citation
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Guo, YL,Chen, JC,Wang, CY,et al. First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure[J]. JOURNAL OF NUCLEAR MATERIALS,2018,508(-):147-153.
APA Guo, YL,Chen, JC,Wang, CY,Jiao, ZY,Ke, XZ,&Huai, P.(2018).First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure.JOURNAL OF NUCLEAR MATERIALS,508(-),147-153.
MLA Guo, YL,et al."First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure".JOURNAL OF NUCLEAR MATERIALS 508.-(2018):147-153.
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