Volume 63, Number 4, August 2003
|Page(s)||562 - 568|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||01 November 2003|
Pressure-induced simultaneous metal-insulator and structural-phase transitions in : A quasiparticle study
Institut de Physique et de Chimie des Matériaux de Strasbourg (IPCMS) UMR 7504 du CNRS - 23 rue du Loess, 67037 Strasbourg, France
2 Max-Planck Institut für Festkörperforschung - D-70506 Stuttgart, Germany
3 Department of Physics, University of California - Davis, CA 95616, USA
4 Groupe Matière condensée et Matériaux (GMCM), Campus de Beaulieu, Bât. 11A 35042 Rennes Cedex, France
Accepted: 16 June 2003
A pressure-induced simultaneous metal-insulator transition (MIT) and structural-phase transformation (from the B1 to B2 phase) in lithium hydride with about 1.3% volume collapse has been predicted by means of the generalized-gradient approximation (GGA) in conjunction with an all-electron GW approximation method. The local-density approximation (LDA) wrongly predicts that the MIT occurs before the structural phase transition, whereas the GGA predicts the correct transition but with a very small band gap of the B1 phase at the transition. It is also shown that only the use of the GGA together with the zero-point vibration produces an equilibrium lattice parameter, bulk modulus, and an equation of state that are in excellent agreement with experiment.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.15.Nc – Total energy and cohesive energy calculations / 71.30.+h – Metal-insulator transitions and other electronic transitions
© EDP Sciences, 2003
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