Structural, Elastic, Thermodynamic, Electronic, and Magnetic Investigations of Full-Heusler Compound Ag2CeAl: FP-LAPW Method

Abstract

Structural, elastic, thermodynamic, electronic, and magnetic properties of the full-Heusler compound Ag2CeAl were determined using generalized gradient approximation with exchange-correlation functional GGA (PBEsol) with spin-orbit coupling (SOC) correction. The elastic modulus and their pressure dependence are calculated. From the elastic parameter behavior, it is inferred that this compound is elastically stable and ductile in nature. Through the quasi-harmonic Debye model, in which the phononic effect is considered the effect of pressure P (0 to 50) and temperature T (0 to 1000) on the lattice constant, the elastic parameters, bulk modulus B, heat capacity and thermal expansion α, internal energy U, entropy S, Debye temperature 𝜃D, Helmholtz free energy A, and Gibbs free energy G are investigated. The thermodynamic properties show that the compound Ag2CeAl is a heavy fermion material. The density of state (DOS), magnetic momentum, and band structure are computed, to investigate the magnetic and metallic characteristics. The calculated polarization of the compound is 77.34%. The obtained results are the first predictions of the physical properties for the rare-earth-based (Ce) full-Heusler Ag2CeAl.