Structural and electronic phase transitions of ThS2 from first-principles calculations

Yongliang Guo, Changying Wang, Wujie Qiu, Xuezhi Ke, Ping Huai, Cheng Cheng, Zhiyuan Zhu, and Changfeng Chen
Phys. Rev. B 94, 134104 – Published 7 October 2016

Abstract

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 Fm3¯m 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.

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  • Received 9 May 2016
  • Revised 22 August 2016

DOI:https://doi.org/10.1103/PhysRevB.94.134104

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Yongliang Guo1,2, Changying Wang2, Wujie Qiu1, Xuezhi Ke1,*, Ping Huai2,†, Cheng Cheng2, Zhiyuan Zhu2, and Changfeng Chen3,‡

  • 1Institute of Theoretical Physics, Department of Physics, East China Normal University, Shanghai 200241, China
  • 2Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
  • 3Department of Physics and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, USA

  • *xzke@phy.ecnu.edu.cn
  • huaiping@sinap.ac.cn
  • chen@physics.unlv.edu

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Issue

Vol. 94, Iss. 13 — 1 October 2016

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