Spectral permittivity tensor and density functional theory calculations on the Heusler compound Co2FeAl0.5Si0.5

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27360%2F21%3A10247186" target="_blank" >RIV/61989100:27360/21:10247186 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27640/21:10247186 RIV/61989100:27740/21:10247186

Výsledek na webu

<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.075146" target="_blank" >https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.075146</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.103.075146" target="_blank" >10.1103/PhysRevB.103.075146</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Spectral permittivity tensor and density functional theory calculations on the Heusler compound Co2FeAl0.5Si0.5

Popis výsledku v původním jazyce

The Heusler compound Co2FeAl0.5Si0.5 is an interesting material for spintronic applications due to its predicted half-metal ferromagnetic character with a large band gap in the minority states. In this work, we present the optical and magneto-optical properties of a Co2FeAl0.5Si0.5 bulk sample at room temperature. The spectral permittivity is found to be dominated by an absorption peak at 1.4 eV, originating mostly from absorptions by minority electrons. The best agreement between the experimentally obtained spectral permittivity tensor and the ab initio calculated one is for the local density approximation potential, closely followed by the generalized gradient approximation potential. However, the half-metallic ferromagnet character with 100% spin polarization is preserved only in calculations employing the Coulomb interaction correction (+U). This suggests that Co2FeAl0.5Si0.5 is probably not a half metal as a single minority d-band dips below the Fermi level.

Název v anglickém jazyce

Spectral permittivity tensor and density functional theory calculations on the Heusler compound Co2FeAl0.5Si0.5

Popis výsledku anglicky

The Heusler compound Co2FeAl0.5Si0.5 is an interesting material for spintronic applications due to its predicted half-metal ferromagnetic character with a large band gap in the minority states. In this work, we present the optical and magneto-optical properties of a Co2FeAl0.5Si0.5 bulk sample at room temperature. The spectral permittivity is found to be dominated by an absorption peak at 1.4 eV, originating mostly from absorptions by minority electrons. The best agreement between the experimentally obtained spectral permittivity tensor and the ab initio calculated one is for the local density approximation potential, closely followed by the generalized gradient approximation potential. However, the half-metallic ferromagnet character with 100% spin polarization is preserved only in calculations employing the Coulomb interaction correction (+U). This suggests that Co2FeAl0.5Si0.5 is probably not a half metal as a single minority d-band dips below the Fermi level.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/EF16_013%2F0001791" target="_blank" >EF16_013/0001791: IT4Innovations národní superpočítačové centrum - cesta k exascale</a><br>

Návaznosti

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

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Physical review B

ISSN

2469-9950

e-ISSN

—

Svazek periodika

103

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

1-11

Kód UT WoS článku

000621592800002

EID výsledku v databázi Scopus

2-s2.0-85101942438