Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/4533
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Perdew, John P. | - |
dc.contributor.author | Nogueira, Fernando | - |
dc.contributor.author | Fiolhais, Carlos | - |
dc.date.accessioned | 2008-09-01T11:08:44Z | - |
dc.date.available | 2008-09-01T11:08:44Z | - |
dc.date.issued | 2000 | en_US |
dc.identifier.citation | Journal of Molecular Structure: THEOCHEM. 501-502:(2000) 261-269 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/4533 | - |
dc.description.abstract | Within a perturbative treatment of realistic local electron-ion pseudopotentials for the simple metals, we study structural phase transitions under pressure in Na and other monovalent metals, Mg and other divalent metals, and Al and other trivalent metals. For the "good local pseudopotential" metals Na, Mg, and Al, our results are in reasonable agreement with experiment. The sequence of predicted transitions between crystal structures, and the volume compression ratios V/V0 at which these transitions are predicted, are determined largely by the valence z. The valence z also determines the dependence of the total energy upon the tetragonal c/a ratio along the Bain path from bcc to fcc. This path shows the divalent metals unstable in both fcc and bcc structures, and the trivalent metals unstable in bcc. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TGT-40CK23N-12/1/b394e9f142a04c846cd366f4f3ac66b9 | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.subject | Structural phase transitions | en_US |
dc.subject | Local pseudopotential theory | en_US |
dc.subject | Crystal structure | en_US |
dc.title | Structural phase transitions in Na, Mg and Al crystals: dominant role of the valence in local pseudopotential theory | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/S0166-1280(99)00437-6 | - |
uc.controloAutoridade | Sim | - |
item.openairetype | article | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
crisitem.author.dept | Faculty of Pharmacy | - |
crisitem.author.dept | Faculty of Sciences and Technology | - |
crisitem.author.parentdept | University of Coimbra | - |
crisitem.author.researchunit | CNC - Center for Neuroscience and Cell Biology | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.orcid | 0000-0003-4237-824X | - |
crisitem.author.orcid | 0000-0003-3125-3660 | - |
crisitem.author.orcid | 0000-0002-1527-0738 | - |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
file2d6cec27cb384e40af8b7ef29164691e.pdf | 454.77 kB | Adobe PDF | View/Open |
SCOPUSTM
Citations
2
checked on Mar 18, 2024
WEB OF SCIENCETM
Citations
3
checked on Mar 2, 2024
Page view(s)
296
checked on Mar 26, 2024
Download(s)
269
checked on Mar 26, 2024
Google ScholarTM
Check
Altmetric
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.