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Pressure-Induced Simultaneous Metal-Insulator and Structural-Phase Transitions in LiH: a Quasiparticle Study

S. Lebègue·M. Alouani·B. Arnaud·W. E. Pickett
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Abstract

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.

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S. Lebègue, M. Alouani, B. Arnaud, W. E. Pickett. 2003-02-14. Pressure-Induced Simultaneous Metal-Insulator and Structural-Phase Transitions in LiH: a Quasiparticle Study. https://doi.org/10.1209/epl%2Fi2003-00562-1

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