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赵宇军

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Zinc-blende half-metallic ferromagnets are rarely stabilized by coherent epitaxy

赵宇军Yu-Jun Zhao and Alex Zunger

PHYSICAL REVIEW B 71, 132403 (2005) 132403-1-132403-4,-0001,():

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摘要/描述

The need for spin-injectors having the same zinc-blende-type crystal structure as conventional semiconductor substrates has created significant interests in theoretical predictions of possible metastable “half-metallic” zinc-blende ferromagnets, which are normally more stable in other structure-types, e.g., NiAs. Such predictions were based in the past on differences △bulk in the total energies of the respective bulk crystal (forms szinc blende and NiAs). We show here that the appropriate criterion is comparing difference △epi(as) in epitaxial total energies. This reveals that even if △bulk is small, still for MnAs, CrSb, CrAs, CrTe, △epi>0 for all substrate lattice constant as, so the zinc-blende phase is not stabilized. For CrS we find △epi(as)<0, but the system is antiferromagnetic, thus not half-metallic. Finally, zinc-blende CrSe is predicted to be epitaxially stable for as>6.2 Å and is half metallic.

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版权说明:以下全部内容由赵宇军上传于   2009年12月03日 20时06分25秒,版权归本人所有。

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