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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

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Continuities

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

Publication year

2010

Confidentiality

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

Name of the periodical

Journal of Solid State Chemistry

ISSN

0022-4596

e-ISSN

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Volume of the periodical

183

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

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UT code for WoS article

000273834600034

EID of the result in the Scopus database

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