Ab initio study of changes in magnetism of iron during the bcc-hcp phase transformation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F99%3A00003910" target="_blank" >RIV/00216224:14310/99:00003910 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Ab initio study of changes in magnetism of iron during the bcc-hcp phase transformation
Original language description
The pressure-induced bcc-hcp transformation in iron is studied ab initio by following a constant-volume one-parameter transformation path. The calculations are performed in the generalized gradient approximation (GGA). It is shown that the analysis of both spin-polarized and non-spin-polarized states is essential in order to correctly obtain the energetics of the phase transformation. Our calculations make it possible to locate, with high precision, the transition configuration at which the bcc ferromagnetic structure transforms into the hcp nonmagnetic structure.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
1999
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
MRS Symposium Proceedings
ISBN
1-55899-444-0
ISSN
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e-ISSN
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Number of pages
5
Pages from-to
523
Publisher name
V.V. Bulatov, T. Diaz de Rubia, R. Phillips, E. Kaxiras, N. Ghoniem
Place of publication
Pittsburgh (USA)
Event location
Pittsburgh (USA)
Event date
Jan 1, 1999
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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