2003/04/03 by Eleni Ziambaras, Elsebeth Schroder, Elsebeth Schröder
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #High-pressure geophysics and materials #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.68.064112
7 pages, 2 figures, submitted to Phys. Rev. B
arxiv created 2003/04/03 · openalex publication_date 2003/08/27 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A method for direct evaluation of both lattice parameters, atomic basis, bulk modulus B0, and bulk-modulus pressure derivative B0^\ensuremath' of solid materials with complex crystal structures is presented. The explicit and exact results presented here permit a multidimensional polynomial fit of the total energy as a function of all relevant structure parameters to simultaneously determine the equilibrium configuration and the elastic properties. The method allows for inclusion of general (internal) structure parameters, e.g., bond lengths and angles within the unit cell, on an equal footing with the unit-cell lattice parameters. The method is illustrated by the calculation of B0 and B0^\ensuremath' for a few selected materials with multiple structure parameters for which data are obtained by using first-principles density-functional theory.