skip to main content

Title: A coupled cluster and Møller-Plesset perturbation theory study of the pressure induced phase transition in the LiH crystal

We employ Hartree–Fock, second-order Møller-Plesset perturbation, coupled cluster singles and doubles (CCSD) as well as CCSD plus perturbative triples (CCSD(T)) theory to study the pressure induced transition from the rocksalt to the cesium chloride crystal structure in LiH. We show that the calculated transition pressure converges rapidly in this series of increasingly accurate many-electron wave function based theories. Using CCSD(T) theory, we predict a transition pressure for the structural phase transition in the LiH crystal of 340 GPa. Furthermore, we investigate the potential energy surface for this transition in the parameter space of the Buerger path.
Authors:
 [1]
  1. Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany and Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna (Austria)
Publication Date:
OSTI Identifier:
22489555
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CESIUM CHLORIDES; CRYSTAL STRUCTURE; CRYSTALS; ELECTRONS; LITHIUM HYDRIDES; PERTURBATION THEORY; PHASE TRANSFORMATIONS; POTENTIAL ENERGY; SURFACES; WAVE FUNCTIONS