Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68081723:_____/01:07013148 RIV/68081723:_____/01:07003013

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Ab initio calculation of phase boundaries in iron along the bcc-fcc transformation path and magnetism of iron overlayers

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2001

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review B

ISSN

0163-1829

e-ISSN

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Svazek periodika

2001

Číslo periodika v rámci svazku

63

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

4

Strana od-do

052405-1

Kód UT WoS článku

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EID výsledku v databázi Scopus

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