Journal
CANADIAN JOURNAL OF PHYSICS
Volume 92, Issue 10, Pages 1105-1112Publisher
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
DOI: 10.1139/cjp-2013-0474
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To study the structural, electronic, and optical properties of the half-Heusler CoCrZ (Z = Al, Ga), we have performed ab initio calculations using the full-potential with the mixed basis (APW + lo) method within the generalized gradient approximation. The structural properties as well as the band structures, and total and atomic projected densities of states are computed. From electronic band structures we have found that both compounds have a semimetallic nature. We also studied the evolution of electronic structure of CoCrAl under external hydrostatic pressure. It is found that the pseudo gap around the Fermi level increases continuously with increasing pressure, while the electronic density of states at the Fermi level does not change significantly. Furthermore, the optical properties, such as the dielectric function and refractive index were evaluated and discussed under pressure up to 20 GPa, and the electrical conductivity and electron energy loss were calculated for radiation up to 30 eV. The same way, we have studied the magnetic properties of CoCrAl for lattice expansion up to a = 1.1a(0) where a transition from the paramagnetic phase to the half-metallic phase is expected.
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