title: Bulk modulus calculations based on perturbation self-consistency.
abstract: We propose a method for bulk modulus calculations of solids based on perturbation self-consistency within the local density functional. The essential assumption is that a finite scaling is applied to the one-electron wavefunction when the solid adjusts to a new distorted structure under pressure. Thus the one-electron potential of a deformed structure near equilibrium can be obtained by performing a scaling transformation to charge density directly. The method is formulated within the linear muffin-tin orbital method in the atomic sphere approximation and applied to the calculation of bulk moduli of [Formula: see text], FCC Al, BCC Li, [Formula: see text] and an ordered FCC [Formula: see text] superlattice. The bulk modulus calculated from a single self-consistency is in reasonably good agreement with that of a full self-consistent calculation. Our results for Al - Li systems confirm that the addition of lithium to FCC Al causes the bulk modulus to decrease.
authors.affiliation: Institute of Applied Physics and Computational Mathematics, PO Box 8009-11, Beijing 100088, People's Republic of China.
authors.forename: Y
authors.initials: Y
authors.lastname: Xie
authors.forename: R
authors.initials: R
authors.lastname: Han