Using the Spin-Orbit Coupling for Studying the Structural, Elastic, Electronic, Ferromagnetic, and Thermoelectric Properties of the Ti2PdX (X = Al, Ga, and In) Full-Heusler Alloy Compounds |
| A. Boudalia, A. Mokaddemb, B. Doumia, H. Moujric
aLaboratory of Physico-Chemical Studies, University of Saida, Algeria bCentre Universitaire Nour Bachir El Bayadh, 32000, Algeria cLPMMAT, Faculty of Sciences Ain-Chock, Hassan II University, Casablanca, Morocco |
| Received: May 19, 2018; in final form January 5, 2019 |
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| We have presented in this paper a systematic study predictive of the physical elastic constants, thermoelectric properties, correction of the gap, and the polarization by the application of spin-orbit coupling on Ti2PdX compounds (X = Al, Ga, and In) using first principles quantum mechanics calculations. The structural optimization was performed using generalized gradient approximation and spin-orbit coupling within full potential linear augmented plane wave method. The alloys are found to be ferromagnetic semi-metallic in the Hg2CuTi structure-type with a total magnetic moment per unit cell equal to 3.00 μB. The stability is assessed from the physical point of view. The half-metallicity is conserved when varying the lattice constant from 5.8 to 7.0 Å. The compounds obey the Slater rule Mt=Zt-24. The thermoelectric performance of our compounds are done by combining the results of ab initio band-structure calculations and the Boltzmann transport theory in the framework of the constant relaxation time (τ) approximations as incorporated in BoltzTraP code. |
DOI:10.12693/APhysPolA.135.409 topics: full-Heusler compound, thermoelectric properties, magnetic and electronic properties, half-metallic character, electrical conductivity |