Tight-binding study of hcp Zn and Cd

Article

关键词: TOTAL-ENERGY METHOD;    ELECTRONIC-STRUCTURE;    HIGH-PRESSURE;    METALS;    TRANSITION;    SURFACES;    IRON;   

DOI  :  10.1103/PhysRevB.84.184109

来源: SCIE

【 摘 要 】

We have developed tight-binding Hamiltonians for the hcp transition metals zinc and cadmium based on the Naval Research Laboratory tight-binding method. The Hamiltonians have a nonorthogonal basis and are derived by fitting to band structures and total energies of first-principles linearized augmented plane-wave calculations. We have applied this approach to compute the ground-state behavior, phase stability, band structures, densities of states, elastic moduli, and phonon frequencies for both Zn and Cd, and have found good agreement with available experimental and theoretical data in most cases. This approach also enables us to perform large-scale molecular dynamics simulations to calculate the vacancy formation energies, atomic mean-square displacements and coefficients of thermal expansion, at a small fractional cost of computational times compared with first-principles techniques.

【 授权许可】

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