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.
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