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Bulk properties of lithium hydride up to 100 Mbar
Author(s) -
Perrot F.
Publication year - 1976
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220770212
Subject(s) - lithium hydride , compressibility , bulk modulus , hydride , equation of state , thermodynamics , lattice constant , lattice (music) , condensed matter physics , lithium (medication) , plane wave , electronic structure , materials science , metal , transition metal , chemistry , atomic physics , ion , diffraction , physics , ionic bonding , quantum mechanics , metallurgy , medicine , biochemistry , organic chemistry , acoustics , endocrinology , catalysis
Abstract The electronic structure and equation of state of lithium hydride are investigated along the zero‐temperature isotherm up to 100 Mbar. The electronic part of energy and pressure are calculated using the augmented plane‐wave method (including Kohn‐Sham exchange and correlations). The lattice contribution is treated in a semi‐empirical model. Good agreement with experiment is obtained for the equilibrium lattice constant and minimum total energy. The compressibility modulus is about 20% too small. A semi‐metallic transition (2 Mbar) and a, metallic transition (30 Mbar) are predicted.