DFT Investigations of Electronic, magnetic and Thermodynamic properties of ternary rare earth transition metal alloys.

Abstract

We have calculated Spin-polarized structural, electronic, thermodynamic and magnetic properties of NdInZn ternary intermetallic compound with help of Full Potential Linearize Augmented Plane Wave plus Local Orbital method (FPLAW+LO). FPLAW+LO method based on Density Functional Theory (DFT). Spin-polarized structural in terms of lattice parameters (a₀, c₀), bulk modules (B₀) and its first order pressure derivative ( ) have been investigated. Electronic properties in terms of band structure, total density of state (TDOS) and partial density of state (PDOS) have been investigated. Electronic properties show that NdInZn exhibits metallic characters and f orbital’s electrons of Nd, play a key role in magnetic moment. Magnetic properties in terms of magnetic moment, electron spin polarization (P) have been investigated. The magnetic properties show that magnetization in NdInZn is mainly due unpaired f-orbital electrons of Nd. The variation in thermodynamic parameters such as bulk modulus (B₀),  specific heat (C_v), Thermal expansion coefficient (α), Debye temperature(θ_D), Gruneisen parameter (ϒ), temperature variation of volume(V) and entropy (S) have been studied in wide temperature(0-300K) and pressure range(0-45GPa).