Unified study of the different properties of metals clearly reveals the inadequacy of the empty-core Ashcroft pseudopotential even in the case of simple metals. In the present paper we propose a modification of the one-parameter Ashcroft pseudopotential by assuming the parameterrc to be wave vector-dependent. This introduces a simple modification of the electron-ion pseudopotential in the reciprocal space. The corresponding potential in the configuration space shows that the abrupt change in the Coulomb potential atr=rc is replaced by a continuous change spread over a small region near the core boundary. The present model has been used to make a unified study of Al and is found to be a significant improvement over the simple Ashcroft model. The agreement between the calculated and experimental values is found to be quite satisfactory.
Volume 96, 2022
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