Calculation of the electronic properties of Mo in a first-principles nonlocal-pseudopotential approach

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Abstract

The first-principles nonlocal atomic pseudopotentials previously derived from the density-functional formalism are applied in a self-consistent study of the electronic properties of bulk Mo. Using a mixed-basis representation for the crystalline wave functions, both the localized and the extended features of the electronic states are efficiently described. We show that by use of a completely nonempirical approach the basic electronic properties of the system, such as the band structure, density of states, charge density, and Fermi surface, are favorably reproduced within the pseudopotential formalism.

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