First principles calculations of electronic structure and magnetic properties of Cr-based magnetic semiconductors Al1-xCrxX (X=N, P, As, Sb)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012172" target="_blank" >RIV/60076658:12640/10:00012172 - 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 calculations of electronic structure and magnetic properties of Cr-based magnetic semiconductors Al1-xCrxX (X=N, P, As, Sb)

Popis výsledku v původním jazyce

First principles calculations based on the density functional theory (DFT) within the local spin density approximation are performed to investigate the electronic structure and magnetic properties of Cr-based zinc blende diluted magnetic semiconductors Al1-xCrxX (X=N, P, As, Sb) for 0 <= x <= 0.50. The behaviour of magnetic moment of Al1-xCrxX at each Cr site as well as the change in the band gap value due to spin down electrons has been Studied by increasing the concentration of Cr atom and through changing X from N to Sb. Furthermore, the role of p-d hybridization is analyzed in the electronic band structure and exchange splitting of d-dominated bands. The interaction strength is stronger in Al1-xCrxN and becomes weaker in Al1-xCrxSb. The band gap due to the spin down electrons decreases with the increased concentration of Cr in Al1-xCrxX, and as one moves down along the isoelectronic series in the group V from N to Sb. Our calculations also verify the half-metallic ferromagnetic cha

Název v anglickém jazyce

First principles calculations of electronic structure and magnetic properties of Cr-based magnetic semiconductors Al1-xCrxX (X=N, P, As, Sb)

Popis výsledku anglicky

First principles calculations based on the density functional theory (DFT) within the local spin density approximation are performed to investigate the electronic structure and magnetic properties of Cr-based zinc blende diluted magnetic semiconductors Al1-xCrxX (X=N, P, As, Sb) for 0 <= x <= 0.50. The behaviour of magnetic moment of Al1-xCrxX at each Cr site as well as the change in the band gap value due to spin down electrons has been Studied by increasing the concentration of Cr atom and through changing X from N to Sb. Furthermore, the role of p-d hybridization is analyzed in the electronic band structure and exchange splitting of d-dominated bands. The interaction strength is stronger in Al1-xCrxN and becomes weaker in Al1-xCrxSb. The band gap due to the spin down electrons decreases with the increased concentration of Cr in Al1-xCrxX, and as one moves down along the isoelectronic series in the group V from N to Sb. Our calculations also verify the half-metallic ferromagnetic cha

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>S - Specificky vyzkum na vysokych skolach<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

Journal of Solid State Chemistry

ISSN

0022-4596

e-ISSN

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Svazek periodika

183

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

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Kód UT WoS článku

000273834600034

EID výsledku v databázi Scopus

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