Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/12363
Title: Tests of a density-based local pseudopotential for sixteen simple metals
Authors: Pollack, L. 
Perdew, John P. 
He, Jingsong
Marques, M. 
Nogueira, Fernando 
Fiolhais, Carlos 
Issue Date: 1997
Publisher: The American Physical Society
Citation: Physical Review B. 55:23 (1997) 15544-15551
Abstract: A comprehensive study of the lattice dynamics, elastic moduli, and liquid metal resistivities for 16 simple metals in the bcc and fcc crystal 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 applied to the former. Calculated bulk and Voigt shear moduli are insensitive to crystal structure, and long-wavelength 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
URI: http://hdl.handle.net/10316/12363
ISSN: 0163-1829
Rights: openAccess
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais

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