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Tests of a density-based pseudopotential for sixteen simple metals

Authors: L. Pollack, J. P. Perdew, J. He, M.A.L. Marques, F. Nogueira, and C. Fiolhais

Ref.: Phys. Rev. B 55, 15544-15551 (1997)

Abstract: A comprehensive study of the lattice dynamics, elastic moduli, and liquid metal resistivities for 16 simple metals in the bcc and fcc crystals structures is made using a density-based local pseudopotential. The phonon frequencies exhibit excellent agreement with both experiment and nonlocal pseudopotential theory.The bulk modulus is evaluated by the long wave and homogeneous deformation methods, which agree after a correction is apllied to the former. Calculated bulk and Voigt shear moduli are insensitive to crystal structure, and long-wave-wavelenght soft modes are found in certain cases. Resistivity calculations confirm that electrons scatter off the whole Kohn-Sham potential, including its exchange-correlation part as well as its Hartree part. All of these results are found in second-order pseudopotential perturbation theory. However, the effect of a nonperturbative treatment on the calculated lattice constant is not negligible, showing that higher-order contributions have been subsumed into the pseudopotential by construction. For bcc sodium, the band structures of local and nonlocal pseudopotentials are found to be almost identical.

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