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First-principles study of the electronic structure of iron-selenium: Implications for electron-phonon superconductivity

Publication ,  Journal Article
Koufos, AP; Papaconstantopoulos, DA; Mehl, MJ
Published in: Physical Review B - Condensed Matter and Materials Physics
January 31, 2014

We have performed density functional theory calculations using the linearized augmented plane wave method (LAPW) with the local density approximation (LDA) functional to study the electronic structure of the iron-based superconductor iron-selenium (FeSe). In our study, we have performed a comprehensive set of calculations involving structural, atomic, and spin configurations. All calculations were executed using the tetragonal lead-oxide or P4/nmm structure, with various volumes, c/a ratios, and internal parameters. Furthermore, we investigated the spin polarization using the LDA functional to assess ferromagnetism in this material. The paramagnetic LDA calculations find the equilibrium configuration of FeSe in the P4/nmm structure to have a volume of 472.5 a.u.3 with a c/a ratio of 1.50 and internal parameter of 0.255, with the ferromagnetic having comparable results to the paramagnetic case. In addition, we calculated total energies for FeSe using a pseudopotential method, and found comparable results to the LAPW calculations. Superconductivity calculations were done using the Gaspari-Gyorffy and the McMillan formalisms and found substantial electron-phonon coupling. Under pressure, our calculations show that the superconductivity critical temperature continues to rise, but underestimates the measured values. © 2014 American Physical Society.

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Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 31, 2014

Volume

89

Issue

3

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Koufos, A. P., Papaconstantopoulos, D. A., & Mehl, M. J. (2014). First-principles study of the electronic structure of iron-selenium: Implications for electron-phonon superconductivity. Physical Review B - Condensed Matter and Materials Physics, 89(3). https://doi.org/10.1103/PhysRevB.89.035150
Koufos, A. P., D. A. Papaconstantopoulos, and M. J. Mehl. “First-principles study of the electronic structure of iron-selenium: Implications for electron-phonon superconductivity.” Physical Review B - Condensed Matter and Materials Physics 89, no. 3 (January 31, 2014). https://doi.org/10.1103/PhysRevB.89.035150.
Koufos AP, Papaconstantopoulos DA, Mehl MJ. First-principles study of the electronic structure of iron-selenium: Implications for electron-phonon superconductivity. Physical Review B - Condensed Matter and Materials Physics. 2014 Jan 31;89(3).
Koufos, A. P., et al. “First-principles study of the electronic structure of iron-selenium: Implications for electron-phonon superconductivity.” Physical Review B - Condensed Matter and Materials Physics, vol. 89, no. 3, Jan. 2014. Scopus, doi:10.1103/PhysRevB.89.035150.
Koufos AP, Papaconstantopoulos DA, Mehl MJ. First-principles study of the electronic structure of iron-selenium: Implications for electron-phonon superconductivity. Physical Review B - Condensed Matter and Materials Physics. 2014 Jan 31;89(3).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 31, 2014

Volume

89

Issue

3

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences