Unified approach to electronic, thermodynamical, and transport properties of Fe3Si and Fe3Al alloys

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10283185" target="_blank" >RIV/00216208:11320/14:10283185 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.90.134408" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.90.134408</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.90.134408" target="_blank" >10.1103/PhysRevB.90.134408</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Unified approach to electronic, thermodynamical, and transport properties of Fe3Si and Fe3Al alloys

Popis výsledku v původním jazyce

The electronic, thermodynamical, and transport properties of ordered Fe3X (X = Al, Si) alloys are studied from first principles. We present here a unified approach to the phase stability, the estimate of the Curie temperature, the temperature dependenceof sublattice magnetizations, magnon spectra, the spin-stiffnesses, and residual resistivities. An important feature of the present study is that all calculated physical properties are determined in the framework of the same first-principles electronic structure model combined with the effective Ising and Heisenberg Hamiltonians used for study of the thermodynamical properties of alloys. Curie temperatures, spin-stiffnesses, and magnon spectra are determined using the same calculated exchange integrals.Finally, the transport properties are calculated using the linear-response theory. Our theoretical estimates compare well with available experimental data. In particular, calculations predict (in agreement with experiment) the ordered D0

Název v anglickém jazyce

Unified approach to electronic, thermodynamical, and transport properties of Fe3Si and Fe3Al alloys

Popis výsledku anglicky

The electronic, thermodynamical, and transport properties of ordered Fe3X (X = Al, Si) alloys are studied from first principles. We present here a unified approach to the phase stability, the estimate of the Curie temperature, the temperature dependenceof sublattice magnetizations, magnon spectra, the spin-stiffnesses, and residual resistivities. An important feature of the present study is that all calculated physical properties are determined in the framework of the same first-principles electronic structure model combined with the effective Ising and Heisenberg Hamiltonians used for study of the thermodynamical properties of alloys. Curie temperatures, spin-stiffnesses, and magnon spectra are determined using the same calculated exchange integrals.Finally, the transport properties are calculated using the linear-response theory. Our theoretical estimates compare well with available experimental data. In particular, calculations predict (in agreement with experiment) the ordered D0

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

<a href="/cs/project/GAP204%2F12%2F0692" target="_blank" >GAP204/12/0692: Magnetické polyfunkční materiály - nové přístupy teorie a experimentu</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Physical Review B - Condensed Matter and Materials Physics

ISSN

1098-0121

e-ISSN

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Svazek periodika

90

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

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Kód UT WoS článku

000344018900002

EID výsledku v databázi Scopus

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