Method for calculating charge densities in impurities and disordered alloys
- 15 December 1978
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 18 (12) , 6450-6453
- https://doi.org/10.1103/physrevb.18.6450
Abstract
Based on the linear response of the density of states to the scattering strength, an expression for the electron-density function is derived for a system of muffin-tin potentials of arbitrary separation and composition. This expression readily leads to useful formulas for various systems including (i) a single potential, (ii) pure crystals, (iii) impurities in crystal environments, and (iv) disordered alloys using the average--matrix approximation and the coherent-potential approximation. The charge densities in this formalism can be computed on the same basis as the density of states, and thus allow a self-consistent treatment of the potential problem in impurities and disordered alloys.
Keywords
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