First Principles Based Study of Ground State and Electronic Properties of TmPb3 Intermetallic Compound

Gitanjali Pagare

doi:10.4028/www.scientific.net/JMNM.28.43

Paper Titles

Structural and Electronic Properties of Neptunium Sulphide: An Ab Initio Study
p.23

A Theoretical Investigation on Structural and Electronic Properties of MgTl
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A Density Functional Prediction on Phase Stability, Optical, Elastic and Thermal Properties of Metallic CuZr Intermetallic Compound
p.32

Ab Initio Investigation of Structural and Electronic Properties of ErPb₃ in AB₃ Structure
p.39

First Principles Based Study of Ground State and Electronic Properties of TmPb₃ Intermetallic Compound
p.43

Properties of Thorium Compounds: Application of Interionic Potential Theory
p.47

Structural Analysis of Rare Earth Compound with NaCl-Structure
p.53

Structural and Electronic Properties of Thulium Compounds
p.59

Electrical-Transport, Magnetoresistance and Magnetic Properties of La_1-xCa_xMnO₃ (x = 0.12 and 0.3) Single Crystals
p.65

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First Principles Based Study of Ground State and Electronic Properties of TmPb₃ Intermetallic Compound

Abstract:

The ground state behavior of rare earth intermetallic compound TmPb_3,which crystallize in AuCu₃ type structure, has been examined using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. Very few study on structural and electronic properties of TmPb₃ compound has been available in the literature, which motivated us to perform the present study. The spin polarized calculations are carried out within the PBE-GGA and LSDA for the exchange correlation (XC) potential. Our calculated ground state properties such as lattice constant (a₀), bulk modulus (B) and its pressure derivative (B’) are in good agreement with the experimental results. The value of bulk modulus of TmPb₃ is found to be 44.32 GPa and 55.01GPa by PBE-GGA and LSDA respectively. The electronic band structure (BS) and density of states (DOS) verify the metallic nature of this compound. The calculated density of states at the fermi level is found to be 0.16 states/eV and 19.50 states/eV for spin-up and spin-down modes respectively. The magnetic moment of TmPb₃ is found to be 0.95.