Structural Stability and Thermophysical Properties of Alkali Hydrides
Structural stability of alkali hydrides at high pressure is studied using the plane wave pseudopotential density functional theory. The high pressure phase transition from rock-salt (RS) (B1) to cesium chloride (CS) (B2) phase are predicted for the same. The calculated phase transition
pressures and equation of state are in excellent agreement with experimental results. The band structure plot along the major symmetry directions for these wide band gap hydrides are reported along with corresponding density of state and partial density of states. The phase stability of structure
at ambient conditions is discussed on the basis of vibrational properties. Moreover, thermo-physical property like temperature-dependent heat capacity, entropy, free energy, and the Debye temperature are computed for all the alkali hydrides and compared well with those reported in literature.
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Density of States;
Document Type: Research Article
Government Engineering College, Gandhinagar 382028, Gujarat, India
Government Polytechnic for Girls, Athwagate, Surat 395001, Gujarat, India
Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat, India
Publication date: November 1, 2016
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