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First-principles study of half-metallic ferromagnetism and structural stability of CrxZn1−xTe

Yong Liu1 and Bang-Gui Liu2

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We report a systematic first-principles study of structural properties, electronic structures and magnetic properties of Cr doped ZnTe with the Cr concentration up to 0.5. We fully optimize all the structures concerned, both ferromagnetic and antiferromagnetic, and their internal atomic positions. Our calculations show that they are half-metallic ferromagnets with half-metallic gaps over 0.6 eV. Our calculated results are consistent with the fact that only those bulk samples with very small doping concentrations can be stable thanks to the entropy effect. On the other hand, up to 20% Cr doping concentrations have been achieved experimentally in thin films fabricated with nonequilibrium methods. Our calculated results indicate that half-metallic ferromagnetism can be realized in high-quality thin film samples of CrxZn1−xTe with nonequilibrium methods. We explain the half-metallic ferromagnetism in terms of a pd hybridization and resulting large exchange splitting of d-dominated bands. Compatible with appropriate semiconductors, these materials, at least some of them, could be useful in spintronics.


PACS

71.20.Nr Semiconductor compounds

75.30.Cr Saturation moments and magnetic susceptibilities

75.50.Pp Magnetic semiconductors

71.15.Mb Density functional theory, local density approximation, gradient and other corrections

61.72.S- Impurities in crystals

61.66.Fn Inorganic compounds

Subjects

Condensed matter: electrical, magnetic and optical

Semiconductors

Condensed matter: structural, mechanical & thermal

Dates

Issue 21 (7 November 2007)

Received 1 August 2007, in final form 6 September 2007

Published 19 October 2007



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