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@inproceedings{247591,
author = {Šob, Mojmír and Friák, Martin and Wang, L.G. and Vitek, Václav},
address = {Pittsburgh (USA)},
booktitle = {MRS Symposium Proceedings},
keywords = {Ab initio calculations; phase transformations; magnetism},
language = {eng},
location = {Pittsburgh (USA)},
isbn = {1-55899-444-0},
pages = {523-527},
publisher = {V.V. Bulatov, T. Diaz de Rubia, R. Phillips, E. Kaxiras, N. Ghoniem},
title = {Ab initio study of changes in magnetism of iron during the bcc-hcp phase transformation},
year = {1999}
}
TY - JOUR
ID - 247591
AU - Šob, Mojmír - Friák, Martin - Wang, L.G. - Vitek, Václav
PY - 1999
TI - Ab initio study of changes in magnetism of iron during the bcc-hcp phase transformation
VL - vol. 538
PB - V.V. Bulatov, T. Diaz de Rubia, R. Phillips, E. Kaxiras, N. Ghoniem
CY - Pittsburgh (USA)
SN - 1558994440
KW - Ab initio calculations
KW - phase transformations
KW - magnetism
N2 - 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.
ER -
ŠOB, Mojmír, Martin FRIÁK, L.G. WANG and Václav VITEK. Ab initio study of changes in magnetism of iron during the bcc-hcp phase transformation. In \textit{MRS Symposium Proceedings}. Pittsburgh (USA): V.V. Bulatov, T. Diaz de Rubia, R. Phillips, E. Kaxiras, N. Ghoniem. p.~523-527. vol. 538. ISBN~1-55899-444-0. 1999.
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