Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Volume 70, Issue -, Pages 459-468Publisher
WILEY-BLACKWELL
DOI: 10.1107/S2052520614010063
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Funding
- Danish Center for Scientific Computing Center
- Danish Agency for Science, Technology and Innovation
- Danish Natural Science Research Council through DANSYNC
- Danish Natural Science Research Council through DANSCATT
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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).
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