Prediction of half metallic properties in Ti\raisebox{-.2ex}{\scriptsize 2}CoSi Heusler alloy based on density functional theory

A. Birsan; P. Palade; V. Kuncser

doi:10.1016/j.jmmm.2012.11.029

Prediction of half metallic properties in Ti\raisebox{-.2ex}{\scriptsize 2}CoSi Heusler alloy based on density functional theory

Materials Science 2013-09-26 v1

Authors: A. Birsan , P. Palade , V. Kuncser

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Abstract

The electronic and magnetic properties of Ti\raisebox{-.2ex}{\scriptsize 2}CoSi Heusler compound are investigated using density functional calculations. The optimized lattice constant is found to be 6.030 A. The compound is a half-metallic ferromagnet with an energy gap in minority spin channel of 0.652 eV at equilibrium lattice constant, which leads to a 100% spin-polarization. The obtained total magnetic moment from spin-polarized calculations is 3.0 $\mu_{B}$ for values of lattice constants higher than 5.941 A. The half-metallicity is spoiled for a compressed volume of 4%, suggesting a possible application as pressure sensitive material.

Keywords

heusler alloy half-metallicity density functional theory spin polarization magnetic moment pressure sensitivity

Cite

@article{arxiv.1309.6427,
  title  = {Prediction of half metallic properties in Ti\raisebox{-.2ex}{\scriptsize 2}CoSi Heusler alloy based on density functional theory},
  author = {A. Birsan and P. Palade and V. Kuncser},
  journal= {arXiv preprint arXiv:1309.6427},
  year   = {2013}
}

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