Theoretical investigation of structural, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb Heusler alloy: FP-LMTO method

Abstract

This study investigates the structural stability, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru<inf>2</inf>MnNb alloy by employing first-principles calculations based on the density functional theory (DFT). Using the generalized gradient approximation (GGA), it is found that the Ru<inf>2</inf>MnNb alloy is stable in the ferromagnetic (FM) state of Cu<inf>2</inf>MnAl type structure. The electronic results indicate that Ru<inf>2</inf>MnNb is a metal and has a conductive character, its magnetic moment is found to be 4.13 (μB). It is also found to be elastically stable and ductile. The thermodynamic properties of Ru<inf>2</inf>MnNb, such as volume variation (V), compressibility modulus (B), Debye temperature, thermal expansion (흰), specific capacity (Cp), and thermal capacity (Cv), are obtained by quasi-harmonic Debye model. At the end, the dependence of Seebeck coefficient (S), power factor, and figure of merit (ZT) on the Fermi level are investigated. © 2022 Elsevier B.V., All rights reserved.