First principles density functional calculations of half-metallic ferromagnetism in Zn1-xCrxS and Cd1-xCrxS

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012186" target="_blank" >RIV/60076658:12640/10:00012186 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

First principles density functional calculations of half-metallic ferromagnetism in Zn1-xCrxS and Cd1-xCrxS

Popis výsledku v původním jazyce

We employ the full-potential linearized augmented plane wave plus local orbital (FP-L/APW + lo) method based on spin-polarized density functional theory (OFT) in order to investigate the structural, electronic and magnetic properties of ordered dilute ferromagnetic semiconductors Zn1-xCrxS and Cd1-xCrxS (x = 0.25) in the zinc blende (B3) phase. For the exchange-correlation functional, the generalized gradient approximation GGA (Wu-Cohen 06) has been used. Results of calculated electronic band structuresand density of states of these dilute magnetic semiconductors (DMSs) are discussed in terms of the contribution of Cr 3d(5) 4s(1), Zn 3d(10) 4s(2), Cd 4d(10) 5s(2) and S 3s(2) 3p(4) partial density of states. For Cr-based systems without n or p-type doping, the stability of the ferromagnetic spin state versus the antiferromagnetic state is predicted. Band structure and density of states studies show half-metallic ferromagnetic nature for both alloys, Zn1-xCrxS and Cd1-xCrxS. Calculation

Název v anglickém jazyce

First principles density functional calculations of half-metallic ferromagnetism in Zn1-xCrxS and Cd1-xCrxS

Popis výsledku anglicky

We employ the full-potential linearized augmented plane wave plus local orbital (FP-L/APW + lo) method based on spin-polarized density functional theory (OFT) in order to investigate the structural, electronic and magnetic properties of ordered dilute ferromagnetic semiconductors Zn1-xCrxS and Cd1-xCrxS (x = 0.25) in the zinc blende (B3) phase. For the exchange-correlation functional, the generalized gradient approximation GGA (Wu-Cohen 06) has been used. Results of calculated electronic band structuresand density of states of these dilute magnetic semiconductors (DMSs) are discussed in terms of the contribution of Cr 3d(5) 4s(1), Zn 3d(10) 4s(2), Cd 4d(10) 5s(2) and S 3s(2) 3p(4) partial density of states. For Cr-based systems without n or p-type doping, the stability of the ferromagnetic spin state versus the antiferromagnetic state is predicted. Band structure and density of states studies show half-metallic ferromagnetic nature for both alloys, Zn1-xCrxS and Cd1-xCrxS. Calculation

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Current Opinion in Solid State & Materials Science

ISSN

1359-0286

e-ISSN

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Svazek periodika

14

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

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Kód UT WoS článku

000281049200001

EID výsledku v databázi Scopus

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