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

V, Kanchana and Vaitheeswaran, G and Svane, A and Heathman, S and Gerward, L and Staun Olsen, J (2014) High-pressure study of binary thorium compounds from first principles theory and comparisons with experiment. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 70 (03). pp. 459-468. ISSN 2052-5192

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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 23.2GPa, 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 50GPa. 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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