Title: High-pressure study of binary thorium compounds from first principles theory and comparison with experiment
Authors: KANCHANA V.VAITHEESWARAN G.SVANE A.HEATHMAN StephenGERWARD L.STAUN OLSEN J.
Citation: ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE vol. B70 no. Part 3 p. 459–468
Publisher: WILEY-BLACKWELL
Publication Year: 2014
JRC N°: JRC84364
ISSN: 0108-7681
URI: http://journals.iucr.org/b/issues/2014/03/00/zb5034/zb5034.pdf
http://publications.jrc.ec.europa.eu/repository/handle/JRC84364
DOI: 10.1107/S2052520614010063
Type: Articles in periodicals and books
Abstract: 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).
JRC Directorate:Nuclear Safety and Security

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