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Structural Stability and Thermophysical Properties of Alkali Hydrides

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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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Keywords: Band Structure; Density of States; Phase Transition; Vibrational Properties

Document Type: Research Article

Affiliations: 1: Government Engineering College, Gandhinagar 382028, Gujarat, India 2: Government Polytechnic for Girls, Athwagate, Surat 395001, Gujarat, India 3: Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat, India

Publication date: November 1, 2016

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  • ADVANCED SCIENCE LETTERS is an international peer-reviewed journal with a very wide-ranging coverage, consolidates research activities in all areas of (1) Physical Sciences, (2) Biological Sciences, (3) Mathematical Sciences, (4) Engineering, (5) Computer and Information Sciences, and (6) Geosciences to publish original short communications, full research papers and timely brief (mini) reviews with authors photo and biography encompassing the basic and applied research and current developments in educational aspects of these scientific areas.
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