First-principles calculations on MgO: Phonon theory versus mean-field potential approach

Y. Wang, Z. K. Liu, L. Q. Chen, L. Burakovsky, R. Ahuja

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

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.

Original languageEnglish (US)
Article number023533
JournalJournal of Applied Physics
Volume100
Issue number2
DOIs
StatePublished - 2006

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'First-principles calculations on MgO: Phonon theory versus mean-field potential approach'. Together they form a unique fingerprint.

Cite this