Structural phase transitions in solid lithium metal by augmented plane wave method

Abstract

A procedure for calculating the highly accurate total energy of bulk solids has been developed and applied to determine the structural properties of lithium. The formalism is based on the local-density-functional theory and the full-potential linearized augmented-plane-wave method. This procedure was used to obtain the total-energy curves for the sc, bcc, fcc and hcp phases of Li from which a number of structural properties (lattice constant, bulk modulus, etc) were derived. The calculated total energies have a precision better than 0.5 mRy. The resulting structural properties are in agreement with other calculations and experiments. The band structure and the electron density of Li under pressure are also presented and compared to the zero-pressure results.