Structural, mechanical, magnetic, electronic, and thermal investigations of Ag2YB (Y = Nd, Sm, Gd) full-Heusler alloys

A series of full-Heusler based on rare earth Ag2YB (Y = Nd, Sm, Gd) are studied by linearized augmented plane waves with total potential (FP-LAPW) method. We have investigated the structural and elastic properties with generalized gradient approximation (GGA) using Perdew-Burke-Ernzehrof parameterization for electron exchange and correlation. We have found that our three compounds are stable in AlCu2Mn-type structure (FM) states that are ductile and anisotropic at equilibrium state. The lattice parameters, elastic constants, and their associated parameters are compared with other available experimental and theoretical results. The electronic and magnetic properties are studied with GGA and GGA + U approximations. Based on the quasi-harmonic Debye model, we have studied the variation of heat capacity and coefficient of thermal expansion as a function of temperature.

Automated summary

In this study, a series of full-Heusler compounds based on rare earth Ag2YB were investigated using the FP-LAPW method. The compounds were found to be stable in an AlCu2Mn-type structure, ductile, and anisotropic. Both structural and electronic properties were analyzed and compared with existing experimental and theoretical data. Additionally, the variation of heat capacity and coefficient of thermal expansion as a function of temperature was studied based on the quasi-harmonic Debye model.