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Tight-binding description of the electronic structure and total energy of tin

Publication ,  Journal Article
Akdim, B; Papaconstantopoulos, DA; Mehl, MJ
Published in: Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
January 1, 2002

The Naval Research Laboratory (NRL) tight-binding (TB) method was applied to tin, a material which is known to exist in the diamond structure (α-Sn) at zero temperature and Iow pressures. A smali change in the pressure drives tin to the β-Sn structure, which is stable up to 9.5 GPa at room temperature. In this paper we present the NRL-TB parameterization for tin, applying it to the study of the bulk properties of both α-Sn and β-Sn. The parameters were determined by fitting to a database of first-principles band structures and total energies, generated using the general potential linearized augmented plane-wave method for the fcc, bcc, sc and diamond structures, with limited infonnation from calculations of the β-Sn phase. We report the success of this method in predicting the two stable structures α-Sn and β-Sn in the correct order, even though these structures have a smali energy difference. We also discuss the NRL-TB method’s ability to calculate electronic band structures and density of states. We confirm the semimetallic and metallic character for the α-Sn and bcc phases respectively. We also calculate the elastic constants of α-Sn and β-Sn, as well as several highsymmetry point phonon freauencies of α-Sn and compare our results with experiment. Finally, TB molecular dynamics calculations are used to explore the behaviour of tin at finite temperatures. We compute the temperature dependence of the Debye-Waller B factor, finding it to be consistent with experiment up to room temperature. © 2002 Taylor and Francis Group, LLC.

Duke Scholars

Published In

Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties

DOI

ISSN

1364-2812

Publication Date

January 1, 2002

Volume

82

Issue

1

Start / End Page

47 / 61

Related Subject Headings

  • Fluids & Plasmas
 

Citation

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Akdim, B., Papaconstantopoulos, D. A., & Mehl, M. J. (2002). Tight-binding description of the electronic structure and total energy of tin. Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, 82(1), 47–61. https://doi.org/10.1080/13642810208211215
Akdim, B., D. A. Papaconstantopoulos, and M. J. Mehl. “Tight-binding description of the electronic structure and total energy of tin.” Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties 82, no. 1 (January 1, 2002): 47–61. https://doi.org/10.1080/13642810208211215.
Akdim B, Papaconstantopoulos DA, Mehl MJ. Tight-binding description of the electronic structure and total energy of tin. Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties. 2002 Jan 1;82(1):47–61.
Akdim, B., et al. “Tight-binding description of the electronic structure and total energy of tin.” Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, vol. 82, no. 1, Jan. 2002, pp. 47–61. Scopus, doi:10.1080/13642810208211215.
Akdim B, Papaconstantopoulos DA, Mehl MJ. Tight-binding description of the electronic structure and total energy of tin. Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties. 2002 Jan 1;82(1):47–61.
Journal cover image

Published In

Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties

DOI

ISSN

1364-2812

Publication Date

January 1, 2002

Volume

82

Issue

1

Start / End Page

47 / 61

Related Subject Headings

  • Fluids & Plasmas