Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/12363
DC FieldValueLanguage
dc.contributor.authorPollack, L.-
dc.contributor.authorPerdew, John P.-
dc.contributor.authorHe, Jingsong-
dc.contributor.authorMarques, M.-
dc.contributor.authorNogueira, Fernando-
dc.contributor.authorFiolhais, Carlos-
dc.date.accessioned2010-01-29T14:00:14Z-
dc.date.available2010-01-29T14:00:14Z-
dc.date.issued1997-
dc.identifier.citationPhysical Review B. 55:23 (1997) 15544-15551en_US
dc.identifier.issn0163-1829-
dc.identifier.urihttp://hdl.handle.net/10316/12363-
dc.description.abstractA 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 identicalen_US
dc.language.isoengen_US
dc.publisherThe American Physical Societyen_US
dc.rightsopenAccessen_US
dc.titleTests of a density-based local pseudopotential for sixteen simple metalsen_US
dc.typearticleen_US
dc.identifier.doi10.1103/PhysRevB.55.15544-
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.languageiso639-1en-
item.grantfulltextopen-
crisitem.author.deptFaculty of Pharmacy-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCNC - Center for Neuroscience and Cell Biology-
crisitem.author.researchunitCFisUC – Center for Physics of the University of Coimbra-
crisitem.author.researchunitCFisUC – Center for Physics of the University of Coimbra-
crisitem.author.orcid0000-0003-4237-824X-
crisitem.author.orcid0000-0003-3125-3660-
crisitem.author.orcid0000-0002-1527-0738-
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais
Files in This Item:
File Description SizeFormat
Tests of a density-based local pseudopotential.pdf155.17 kBAdobe PDFView/Open
Show simple item record

WEB OF SCIENCETM
Citations

36
checked on Oct 2, 2021

Page view(s) 50

362
checked on Oct 20, 2021

Download(s)

163
checked on Oct 20, 2021

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.