Accurate transition metal pseudopotentialsIlya Grinberg, Nicholas J. Ramer and Andrew M. RappeAbstract We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid state results. We find that lattice constants and bulk moduli are quite sensitive to pseudopotential construction errors, and clear correlations emerge. These trends motivate our identification of two criteria for accurate transition metal pseudopotentials. We find that both the preservation of all-electron derivative of norm with respect to filling and the preservation of all-electron derivative of eigenvalue with respect to filling are necessary to give good bulk metal lattice constants and bulk moduli. We show how the fairly wide range of lattice constant and bulk modulus results found in the literature can be easily explained by pseudopotential effects.
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