First-principles calculations on MgO: Phonon theory versus mean-field potential approach
2006 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 100, no 2, 023533- p.Article in journal (Refereed) Published
Various thermodynamic properties of MgO were studied using both ab initio phonon theory and the mean-field potential (MFP) approach. They include thermal pressure, thermal expansion, the 300 K equation of state, and the shock Hugoniot. It is found that the results of ab initio phonon theory and the MFP approach agree with each other, except that ab initio phonon theory gave a poor description of the thermal pressure when temperature became relatively high.
Place, publisher, year, edition, pages
2006. Vol. 100, no 2, 023533- p.
IdentifiersURN: urn:nbn:se:uu:diva-155685DOI: 10.1063/1.2219081ISI: 000239423400058OAI: oai:DiVA.org:uu-155685DiVA: diva2:427575