Skip to content
Research Article Open access CC BY 4.0

Structural Optimization and the Study of the Electronic, Mechanical, Thermodynamic and Phonon Properties of Mg2sn from First Principle

I. S. Okunzuwa, E. Aigbekaen, Eddy, T. Philips Chidubem

Physical Science International Journal · pp. 60–71 · Published 31 Dec 2020

10.9734/psij/2020/v24i1230232

Abstract

First principles pseudopotential method based on density functional theory is used to investigate the Structural, Mechanical, Phonon, Thermodynamic and Electronic properties of Mg2Sn. The equilibrium properties including lattice constant, bulk modulus, pressure derivative cohesive energy, young modulus, shear modulus were determined. The results obtained were compared with available experimental and other available results. Mg2Sn was found to be brittle in nature with a non-metallic properties as shown by the value of the Cauchy pressure of -4.03. The Phonon dispersion curve of Mg2Sn was obtained utilizing the PBE-GGA exchange-correlation potential as employed in the Vienna Ab-Initio Simulation Package (VASP) computer code. The gap separating the acoustic and the optical branch of the curve was found to be about 50cm-1 at X-point. The thermodynamic properties of the material was investigated in the temperature of 0-800K. At room temperature, the calculated value of the specific heat capacity ( ) is 71.28J/mol which is in good agreement with experimental and other results. Mg2Sn was found to a narrow gap semiconductor with an indirect bandgap of magnitude of 0.175eV.

Psuedopotential phonon density of state thermodynamic plane waves pseudopotential density functional theory.

References (13)

  1. 1 Generalized Gradient Approximation Made Simple [DOI]
  2. 2 QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [DOI]
  3. 3 Introduction to Solid State Physics [DOI]
  4. 4 Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . [DOI]
  5. 5 Efficient Band Gap Prediction for Solids [DOI]
  6. 6 STUDY OF ELECTRON, PHONON AND CRYSTAL STABILITY VERSUS THERMOELECTRIC PROPERTIES IN Mg 2 X ( X = Si , Sn ) COMPOUNDS AND THEIR ALLOYS [DOI]
  7. 7 Predictions of mechanical and thermodynamic properties of Mg17Al12and Mg2Sn from first-principles calculations [DOI]
  8. 8 Mg 2 Sn: a potential mid-temperature thermoelectric material [DOI]
  9. 9 Ideal strength of Mg2X (X = Si, Ge, Sn and Pb) from first-principles [DOI]
  10. 10 Predictions of the structural, electronic and thermodynamic properties of the anti-fluorite-type Mg2Sn under pressure from first principles [DOI]
  11. 11 Relativistic quasiparticle band structures of Mg2Si, Mg2Ge, and Mg2Sn: Consistent parameterization and prediction of Seebeck coefficients [DOI]
  12. 12 ZAMM ‐ Journal of Applied Mathematics and Mechanics [DOI]
  13. 13 Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials [DOI]

Cited by 1

Investigating the Structural, Elastic, Electrical, and Thermodynamic Characteristics of NbCoSn and VRhSn Half-Heusler Compounds Using First-Principles Calculations

E. E. Aigbekaen, F. Ighrakpata · Nigerian Journal of Physics · 2026

Related research

Article metrics

Real usage data collected on this platform.

33

Page views

0

PDF downloads

4

Outbound clicks

1

Citations

Views over time

Views by country

Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".

Traffic sources

Referring site, by host.

Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.