Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F01%3A00005054" target="_blank" >RIV/00216224:14310/01:00005054 - isvavai.cz</a>
Alternative codes found
RIV/68081723:_____/01:07013148 RIV/68081723:_____/01:07003013
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 calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers
Original language description
A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain's) transformation paths at various atomic volumes, using both the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), is presented. The total energies are calculated by spin-polarized full-potential LAPW method and are displayed in contour plots as functions of tetragonal distortion $c/a$ and volume; borderlines between various magnetic phases are shown. Stability of tetragonal magnetic phases of $gamma$-Fe is discussed. The topology of phase boundaries between the ferromagnetic and antiferromagnetic phase is somewhat similar in LSDA and GGA, however, the LSDA fails to reproduce correctly the ferromagnetic bcc ground state and yieldsthe ferromagnetic and antiferromagnetic tetragonal states at too low volume. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
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
2001
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review B
ISSN
0163-1829
e-ISSN
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Volume of the periodical
2001
Issue of the periodical within the volume
63
Country of publishing house
CZ - CZECH REPUBLIC
Number of pages
4
Pages from-to
052405-1
UT code for WoS article
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EID of the result in the Scopus database
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