Eur. Phys. J. Appl. Phys.
Volume 70, Number 3, June 2015
|Number of page(s)||10|
|Section||Instrumentation and Metrology|
|Published online||24 June 2015|
First-principles study on structural, electronic, elastic and thermodynamic properties of the full-Heusler alloys Co2YZ (Y=Sc, Cr and Z=Al, Ga)
School of Physical Science and Technology, Southwest University, 400715
Chongqing, P.R. China
2 Department of Physics, Chongqing University of Arts and Sciences, 402160 Chongqing, P.R. China
3 Department of Physics, Longdong University, 745000 Qingyang, P.R. China
a e-mail: firstname.lastname@example.org
Revised: 25 March 2015
Accepted: 26 May 2015
Published online: 24 June 2015
First-principles calculations based on density functional theory (DFT) and quasi-harmonic Debye model are performed to study the structural, elastic, electronic and thermodynamic properties of the Co2YZ (Y=Sc, Cr and Z=Al, Ga) Heusler alloys. It is found that the spin polarization of Co2CrZ at Fermi level raises considerably, and Co2ScZ keeps the non-magnetic feature when the external pressure increases. Although outstanding performance of half-metallicity appears to Co2CrZ, the dynamical stability order exhibits that Co2ScZ > Co2CrZ as the result of phonon dispersion analysis. The influence of external pressure and temperature on the volume compression ratio, bulk modulus, heat capacity and thermal expansion coefficient are took fully into account and the outcomes from calculation obey the corresponding thermomechanics laws in the quasi-harmonic Debye model.
© EDP Sciences, 2015
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