Physics – Condensed Matter – Materials Science
Scientific paper
2003-02-14
Physics
Condensed Matter
Materials Science
7 pages, 4 figures, submitted to Europhysics Letters
Scientific paper
10.1209/epl/i2003-00562-1
A pressure-induced simultaneous metal-insulator transition (MIT) and structural-phase transformation in lithium hydride with about 1% volume collapse has been predicted by means of the local density approximation (LDA) in conjunction with an all-electron GW approximation method. The LDA wrongly predicts that the MIT occurs before the structural phase transition. As a byproduct, it is shown that only the use of the generalized-gradient approximation together with the zero-point vibration produces an equilibrium lattice parameter, bulk modulus, and an equation of state that are in excellent agreement with experimental results.
Alouani Mebarek
Arnaud Belloche
Lebègue Sébastien
Pickett Warren E.
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