The Elastic, Electronic and Thermodynamic Properties of a New Cd Based Full Heusler Compounds - A Theoretical Investigation Using DFT Based FP-LMTO Approach

S. Aouimera, M. Ameria, b, D. Bensaida, c, N.E. Moulaya, A.Z. Bouyakouba, F.Z. Boufadia, I. Amerib, Y. Al-Dourid, b aLaboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria bPhysics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000, Algeria cInstitute of Science, University Belhadj Bouchaib, BP 284, Ain-Temouchent, 46000, Algeria dNanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603 Kuala Lumpur, Malaysia

Received: October 21, 2018; revised version January 30, 2019; in final form February 20, 2019

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In this paper, we present the first principle calculation of the different properties of the full Heusler compounds Cd2LaB, Cd2PrB, and Cd2CeB. Our calculations are based on density functional theory, using the full potential muffin-tin linear orbital method implemented in the LmtART code. For the determination of the exchange and correlation potential, we used the local density approximation and local spin density approximation. The elastic constants are also calculated. The total magnetic moment of Cd2LaB, Cd2PrB, and Cd2CeB using local spin density approximation are 3.334, 3.482, and 3.473 μB at ambient pressure, respectively. We also present the thermal effects using the quasi-harmonic Debye model, in which the vibrations of the network are taken into account. The effects of temperature and pressure on structural parameters, heat capacity, entropy, coefficient of thermal expansion, and the Debye temperatures are determined for unbalanced Gibbs functions.

DOI:10.12693/APhysPolA.136.127 topics: FP-LMTO, full Heusler compounds, structural, magnetic moment, elastic properties, thermodynamic properties