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

Journal Article · Mon Sep 14 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4928645· OSTI ID:22489555

Grüneis, Andreas ^[1]

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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)

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.

• OSTI ID: 22489555
• Journal Information: Journal of Chemical Physics, Vol. 143, Issue 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CESIUM CHLORIDES
CRYSTAL STRUCTURE
CRYSTALS
ELECTRONS
LITHIUM HYDRIDES
PERTURBATION THEORY
PHASE TRANSFORMATIONS
POTENTIAL ENERGY
SURFACES
WAVE FUNCTIONS