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First Principle Mechanical and Thermodynamic Properties of Some TbX (X = S, Se) Compounds

  • S. N. TripathiEmail author
  • Vipul SrivastavaEmail author
  • S. P. Sanyal
Original Paper
  • 14 Downloads

Abstract

The mechanical and thermodynamic results of some terbium chalcogenides, TbX (X = S, Se) compounds have been examined using full-potential linear augmented plane wave (FP-LAPW) method based on density functional theory. The local spin density approximation with Hubbard potential (LSDA+U) has been used for proper treatment of 4f-electrons of Tb. The magnetic moment of TbS and TbSe was calculated to be 5.44μB and 5.57μB, respectively. The ground state properties such as lattice parameter, bulk modulus, and pressure derivative of bulk modulus were obtained and found in good agreement with already available theory and experiment results. The mechanical properties such as Young modulus (E), shear modulus (G), Poisson ratio (υ), Cauchy pressure and B/G ratio were also predicted. Further, in thermodynamic properties, Debye temperatures (θD), specific heats at constant volume(CV), thermal expansion co-efficient (α), and entropies (S) and their behavior with high temperature(0–1200 K) and pressure (0–50 GPa) were also predicted.

Keywords

TbS TbSe FP-LAPW Magnetic moment Mechanical and thermodynamic properties 

Notes

Acknowledgements

VS is thankful to Madhya Pradesh Council of Science & Technology (MPCOST), Bhopal, India for the award of research project (3953/CST/R&D/Phys&Engg/2017-18).

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Authors and Affiliations

  1. 1.Department of PhysicsBarkatullah UniversityBhopalIndia
  2. 2.Department of Physics, School of Chemical Engineering & Physical SciencesLovely Professional UniversityPhagwaraIndia

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