On the dynamical stability and metallic behavior of YH3 under pressure
2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 25, 251913- p.Article in journal (Refereed) Published
Wereport on the behavior of structural and electronic properties ofyttrium trihydride under pressure using first principles calculations. We showthat YH3 undergoes a structural transformation and its high pressurephase is dynamically stable under pressure since the peak atthe imaginary frequencies of the phonon density of states, whichaccount for the structural instability disappears at high pressure. Additionally,our GW calculations indicate a metallization of the high pressurecubic phase of YH3.
Place, publisher, year, edition, pages
2009. Vol. 94, no 25, 251913- p.
ab initio calculations, electronic structure, high-pressure solid-state phase transformations, phonons, yttrium compounds
IdentifiersURN: urn:nbn:se:uu:diva-97985DOI: 10.1063/1.3155505ISI: 000267431700031OAI: oai:DiVA.org:uu-97985DiVA: diva2:173134