| FRIÁK, Martin, Mojmír ŠOB and Václav VITEK. Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers. Physical Review B. USA: American Physical Society, 2001, vol. 2001, No 63, p. 052405-1, 4 pp. ISSN 0163-1829. |
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@article{383819,
author = {Friák, Martin and Šob, Mojmír and Vitek, Václav},
article_location = {USA},
article_number = {63},
keywords = {Ab initio; iron; overlayer; phase boundaries},
language = {eng},
issn = {0163-1829},
journal = {Physical Review B},
title = {Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers},
volume = {2001},
year = {2001}
}
TY - JOUR
ID - 383819
AU - Friák, Martin - Šob, Mojmír - Vitek, Václav
PY - 2001
TI - Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers
JF - Physical Review B
VL - 2001
IS - 63
SP - 052405-1
EP - 052405-1
PB - American Physical Society
SN - 01631829
KW - Ab initio
KW - iron
KW - overlayer
KW - phase boundaries
N2 - 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 yields the 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.
ER -
FRIÁK, Martin, Mojmír ŠOB and Václav VITEK. Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers. \textit{Physical Review B}. USA: American Physical Society, 2001, vol.~2001, No~63, p.~052405-1, 4 pp. ISSN~0163-1829.
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