Structural, mechanical, magnetic, electronic, and thermal investigations of Ag2YB (Y = Nd, Sm, Gd) full-Heusler alloys
Document Type
Article
Publication Date
1-1-2021
Abstract
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. © 2021, Qatar University and Springer Nature Switzerland AG.
Keywords
Lattice constants, Rare earths, Specific heat, Thermal expansion, Elastic properties, Electron exchange, Electronic and magnetic properties, Equilibrium state, Full Heusler alloy, Generalized gradient approximations, Linearized augmented plane waves, Quasi-harmonic Debye model, Gadolinium alloys
Publication Title
Emergent Materials
Volume
4
Issue
6
Publisher
Springernature