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

Autor(en)

Andreas Grüneis

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Journal

Journal of Chemical Physics

Band

143

Anzahl der Seiten

6

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.4928645

Publikationsdatum

09-2015

Peer-reviewed

Ja

ÖFOS 2012

103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik

Schlagwörter

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/c64e653e-fdbb-4c3b-892c-c71b2961cef0