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.
@article{arxiv.cond-mat/0302290,
title = {Pressure-Induced Simultaneous Metal-Insulator and Structural-Phase Transitions in LiH: a Quasiparticle Study},
author = {S. Lebègue and M. Alouani and B. Arnaud and W. E. Pickett},
journal= {arXiv preprint arXiv:cond-mat/0302290},
year = {2009}
}
Comments
7 pages, 4 figures, submitted to Europhysics Letters