@article{7254df2477f244969a78742a986efeb4,

title = "First-principles calculations on MgO: Phonon theory versus mean-field potential approach",

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.",

author = "Y. Wang and Liu, {Z. K.} and Chen, {L. Q.} and L. Burakovsky and R. Ahuja",

note = "Funding Information: This work was funded with the National Science Foundation (NSF) Grant No. DMR-0205232. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF Grant Nos. DMR-9983532, DMR-0122638, and DMR-0205232, and by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University. R.A. would like to acknowledge support by the Swedish Foundation for Strategic Research (SSF), the Swedish Natural Science Research Council (NFR), and the G{\"o}ran Gustafsson Foundation.",

year = "2006",

doi = "10.1063/1.2219081",

language = "English (US)",

volume = "100",

journal = "Journal of Applied Physics",

issn = "0021-8979",

publisher = "American Institute of Physics Publising LLC",

number = "2",

}