English

Can a half-metallic zincblende-type structure be stabilized via epitaxy?

Materials Science 2007-05-23 v1

Abstract

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

Keywords

Cite

@article{arxiv.cond-mat/0408707,
  title  = {Can a half-metallic zincblende-type structure be stabilized via epitaxy?},
  author = {Yu-Jun Zhao and Alex Zunger},
  journal= {arXiv preprint arXiv:cond-mat/0408707},
  year   = {2007}
}

Comments

5 pages, 1 figures