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URL title:
Electronic structure and tight-binding molecular dynamics simulations for calcium and strontium | GideonGogovi
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Alkaline earth metals, Calcium and Strontium, are soft materials with a stable fcc crystal structure. In this work we have applied the Naval Research Laboratory Tight-Binding (NRL-TB) method to these materials using total energies and energy bands inputs generated by the Linearized Augmented Plane Wave (LAPW) method using the Generalized Gradient Approximation (GGA) for treatment of exchange and correlation. Accurate TB Hamiltonians have been obtained for Ca and Sr that fit very well the LAPW results of the
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