First – Principles Study on Ground State Properties and Electronic Structure of Binary Rare Earth Intermetallic Compounds: NdCd and SmCd
Volume: 2 - Issue: 08 - Date: 01-08-2013
Approved ISSN: 2278-1412
Published Id: IJAECESTU356 | Page No.: 248-251
Author: Gitanjali Pagare
Co- Author: Hansa Devi, Sunil Singh Chouhan
Abstract:-First principles study on ground state properties and electronic structure of binary
cadmium based rare earth intermetallics have been carried out using the full–potential linearized
augmented plane wave method (FP-LAPW) within density functional theory (DFT). Results on
structural properties are obtained using generalized gradient approximation (GGA) and local
density approximation (LSDA). The equilibrium lattice parameter (a0), bulk modulus (B), its
pressure derivative (B') and magnetic moment (µB) have been obtained using optimization method.
Our calculated results agree well with available experimental results. From band structure and
density of state calculations, it is found that both NdCd and SmCd exhibits metallic behavior.
Density of states (DOS) at the Fermi level (EF) for NdCd and SmCd for majority spin is found to
be 8.44 and 10.25 states/eV, while for minority spin 0.50 and 0.581 states/eV values are calculated
respectively for NdCd and SmCd. This is the first prediction of electronic spectra of NdCd and
SmCd intermetallics.
Key Words:-Density Functional Theory, Ground state properties, Electronic properties
Area:-Engineering
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