High-pressure study of binary thorium compounds from first principles theory and comparisons with experiment

Research output: Research - peer-reviewJournal article – Annual report year: 2014

  • Author: Kanchana, V

    Indian Institute of Technology Hyderabad, India

  • Author: Vaitheeswaran, G

    University of Hyderabad, India

  • Author: Svane, A.

    Aarhus University, Denmark

  • Author: Heathman, S.

    European Commission - Joint Research Center, Germany

  • Author: Gerward, Leif

    Department of Physics, Technical University of Denmark, Denmark

  • Author: Olsen, J. Staun

    University of Copenhagen, Denmark

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The high-pressure structural behaviour of a series of binary thorium compounds ThX (X = C, N, P, As, Sb, Bi, S, Se, Te) is studied using the all-electron full potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximation (GGA) for the exchange and correlation potential. The calculated equlibrium lattice parameters and bulk moduli, as well as the equations of state agree well with experimental results. New experiments are reported for ThBi and ThN. Calculations are performed for the ThX compounds in the NaCl-and CsCl-type crystal structures, and structural phase transitions from NaCl to CsCl are found in ThP, ThAs, ThSb and ThSe at pressures of 26.1, 22.1, 8.1 and 23.2 GPa, respectively, in excellent agreement with experimental results. ThC, ThN and ThS are found to be stable in the NaCl structure, and ThBi and ThTe in the CsCl structure, for pressures below 50 GPa. The electronic structures of the ThX compounds are studied using the quasiparticle self-consistent GW method (G: Green function, W: dynamically screened interaction).
Original languageEnglish
JournalActa Crystallographica. Section B: Structural Science
Issue number3
Pages (from-to)459-468
Number of pages10
StatePublished - 2014
CitationsWeb of Science® Times Cited: 5
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