Elasticity of hexagonal BeO

V. Milman, M. C. Warren

    Research output: Contribution to journalArticlepeer-review


    We study the elastic properties, electronic structure, and equation of state of BeO using a first-principles pseudopotential method within the gradient-corrected approximation of the density functional theory. Comparison of the calculated and experimental properties of BeO shows good agreement for all the properties studied here: ground-state structure, linear and bulk compressibilities, and elastic moduli. Calculations are also performed with the local density approximation and the differences in elastic properties are interpreted in terms of a uniform compression. Analysis of the pressure effect on the lattice parameters and on the atomic coordinates shows that the structure changes are close to isotropic from zero to 100 GPa.
    Original languageEnglish
    Pages (from-to)241-251
    Number of pages10
    JournalJournal of Physics: Condensed Matter
    Issue number2
    Publication statusPublished - 15 Jan 2001


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