Pressure-induced simultaneous metal-insulator and structural-phase transitions in LiH: A quasiparticle study
- 1 August 2003
- journal article
- Published by IOP Publishing in Europhysics Letters
- Vol. 63 (4), 562-568
- https://doi.org/10.1209/epl/i2003-00562-1
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.Keywords
This publication has 33 references indexed in Scilit:
- Theoretical search for the CrB-type high-pressure phase in LiH, NaH, KH and RbHPhysica B: Condensed Matter, 1999
- Lighter Alkali Hydride and Deruteride. Electronic Properties of Pure SolidsPhysica Status Solidi (b), 1993
- First-principles calculation of the shock-wave equation of state of isotopic lithium hydridesPhysical Review B, 1989
- Effect of Pressure on the Direct Energy Gap of LiHJournal of the Physics Society Japan, 1988
- High-pressure studies of NaH to 54 GPaPhysical Review B, 1987
- High Pressure X-Ray Investigation of the Alkali Hydrides NaH, KH, RbH, and CsH*Zeitschrift für Physikalische Chemie, 1985
- The high density properties of lithium hydrideJournal of Physics and Chemistry of Solids, 1978
- Structure of LiH to 12 GPaApplied Physics Letters, 1974
- Metallic Transition in Lithium HydridePhysical Review B, 1959
- Lack of Metallic Transition in LiH and LiAlunder Static PressurePhysical Review B, 1958