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

Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
First principles density functional calculations of half-metallic ferromagnetism in Zn1-xCrxS and Cd1-xCrxS
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - 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>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

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