Comparative Study of Structural, Electronic, Magnetic and Thermodynamic Properties of TbInZ2 (Z = Cu, Ag, and Au)

A. Touiaa, K. Benyahiaa, I.S. Messaoudia, A. Tekinb aMaterials Science and Applications Laboratory, Faculty of Sciences and Technology, University of Ain Temouchent, Belhadj Bouchaib. BP 284, Ain-Temouchent, 46000, Algeria bInformatics Institute, Istanbul Technical University, 34469 Maslak, Istanbul, Turkey

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Structural, electronic, magnetic and thermodynamic properties of TbInZ2 (Z = Cu, Ag, and Au) materials with two types of Heusler regular and inverse structures have been investigated in the framework of density functional theory. The non-magnetic, ferromagnetic and antiferromagnetic states are presented using first principles calculations. We applied the full potential linearized augmented plane waves method implemented in the Wien2k code, and the generalized gradient approximation was used to describe the exchange-correlation potential. The results obtained for the density of states and band structures reveal the metallic character of the studied compounds. The structural properties show that the most stable state for TbInZ2 (Z = Cu, Ag, and Au) compounds is the ferromagnetic state. The magnetic susceptibility and electrical Conductivity as a function of chemical potential are calculated using Perdew-Burke-Ernzerhof generalized gradient approximation. Furthermore, the variations of the lattice parameter, heat capacity, Debye temperature and entropy as a function of temperature have been investigated.

DOI:10.12693/APhysPolA.141.210 topics: magnetic susceptibility, electrical conductivity, Wien2k, Debye temperature