Ab Initio Study of Pressure-Induced Structural Properties of Uranium Chalcogenides

Abstract:

We report a first principles calculation of pressure-induced structural phase transition properties of uranium chalcogenides (UX; X=S, Se and Te). The total energies as a function of volume are obtained by means of self-consistent tight binding linear muffin orbital method (TB-LMTO) by performing spin and non-spin polarized calculations to determine the magnetic and structural stabilities. From the present study, we predict a magnetic phase transition from ferromagnetic (FM) to non-magnetic (NM) state around 67.7 and 10.2 GPa for US and USe, respectively. The pressure-induced magnetic transitions are found second-order in nature. We have also predicted structural phase transition from FM-NaCl-type (B₁ phase) structure to NM-CsCl-type (B₂ phase) structure at around 77.5, 23.5 for US and USe, respectively, while UTe undergoes from FM-B₁ to FM-B₂ phase around 12.0 GPa.

• Periodical: Advanced Materials Research (Volume 1047)
• Pages: 155-161
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1047.155
• Online since: October 2014
• Authors: Archana Singh, Mahendra Aynyas, S.P. Sanyal
• Keywords: Equation of State, Phase Transition, Pressure, Structural Properties

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