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Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe

Publication ,  Journal Article
Lach-hab, M; Papaconstantopoulos, DA; Mehl, MJ
Published in: Journal of Physics and Chemistry of Solids
January 1, 2002

In this work, we have extended our study of the mechanical properties and the electronic structure of PbTe to include other Pb chalcogenide compounds (PbSe, PbS). The calculations were performed self-consistently using the scalar-relativistic full-potential linearized augmented plane wave method. Both the local density approximation (LDA) and the generalized gradient approximation (GGA) to density-functional theory were applied. The equilibrium lattice constants and the bulk modulus of a number of structures (NaCl, CsCl, ZnS) were calculated as well as the elastic constants for the structures (NaCl, CsCl). The NaCl structure is found to be the most stable one among all the three phases considered. We have found that the GGA predicts the elastic constants in good agreement with experimental data. Both the LDA and GGA were successful in predicting the location of the band gap at the L point of the Brillouin zone but they are inconclusive regarding the value of the band-gap width. To resolve the issue of the gap, we performed Slater-Koster (SK) tight-binding calculations, including the spin-orbit coupling in the SK Hamiltonian. The SK results that are based on our GGA calculations give the best agreement with experiment. Results are reported for the pressure dependence of the energy gap of these compounds in the NaCl structure. The pressure variation of the energy gap indicates a transition to a metallic phase at high pressure. Band structure calculations in the CsCl structure show a metallic state for all compounds. The electronic band structure in the ZnS phase shows an indirect band gap at the W and X point of the Brillouin zone. © 2002 Elsevier Science Ltd. All rights reserved.

Duke Scholars

Published In

Journal of Physics and Chemistry of Solids

DOI

ISSN

0022-3697

Publication Date

January 1, 2002

Volume

63

Issue

5

Start / End Page

833 / 841

Related Subject Headings

  • Physical Chemistry
  • 5104 Condensed matter physics
  • 3403 Macromolecular and materials chemistry
  • 3402 Inorganic chemistry
  • 0912 Materials Engineering
  • 0306 Physical Chemistry (incl. Structural)
  • 0204 Condensed Matter Physics
 

Citation

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Lach-hab, M., Papaconstantopoulos, D. A., & Mehl, M. J. (2002). Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe. Journal of Physics and Chemistry of Solids, 63(5), 833–841. https://doi.org/10.1016/S0022-3697(01)00237-2
Lach-hab, M., D. A. Papaconstantopoulos, and M. J. Mehl. “Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe.” Journal of Physics and Chemistry of Solids 63, no. 5 (January 1, 2002): 833–41. https://doi.org/10.1016/S0022-3697(01)00237-2.
Lach-hab M, Papaconstantopoulos DA, Mehl MJ. Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe. Journal of Physics and Chemistry of Solids. 2002 Jan 1;63(5):833–41.
Lach-hab, M., et al. “Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe.” Journal of Physics and Chemistry of Solids, vol. 63, no. 5, Jan. 2002, pp. 833–41. Scopus, doi:10.1016/S0022-3697(01)00237-2.
Lach-hab M, Papaconstantopoulos DA, Mehl MJ. Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe. Journal of Physics and Chemistry of Solids. 2002 Jan 1;63(5):833–841.
Journal cover image

Published In

Journal of Physics and Chemistry of Solids

DOI

ISSN

0022-3697

Publication Date

January 1, 2002

Volume

63

Issue

5

Start / End Page

833 / 841

Related Subject Headings

  • Physical Chemistry
  • 5104 Condensed matter physics
  • 3403 Macromolecular and materials chemistry
  • 3402 Inorganic chemistry
  • 0912 Materials Engineering
  • 0306 Physical Chemistry (incl. Structural)
  • 0204 Condensed Matter Physics