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Title: Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity

Abstract

We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism, and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that the Fermi-surface structure of these compounds is very similar to that of the Fe-As based superconductors, with cylindrical electron sections at the zone corner, cylindrical hole surface sections, and depending on the compound, other small hole sections at the zone center. As in the Fe-As based materials, these surfaces are separated by a two-dimensional nesting vector at ({pi},{pi}). The density of states, nesting, and Fermi-surface size increase, going from FeSe to FeTe. Both FeSe and FeTe show spin-density wave (SDW) ground states, while FeS is close to instability. In a scenario where superconductivity is mediated by spin fluctuations at the SDW nesting vector, the strongest superconductor in this series would be doped FeTe.

Authors:
 [1];  [1];  [1];  [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
968269
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 78; Journal Issue: 13; Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; ELECTRONIC STRUCTURE; ELECTRON-PHONON COUPLING; ELECTRONS; FERMI LEVEL; FLUCTUATIONS; FUNCTIONALS; GROUND STATES; INSTABILITY; MAGNETISM; PHONONS; SPIN; SUPERCONDUCTIVITY; SUPERCONDUCTORS; VECTORS

Citation Formats

Subedi, Alaska P, Zhang, Lijun, Singh, David J, and Du, Mao-Hua. Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity. United States: N. p., 2008. Web. doi:10.1103/PhysRevB.78.134514.
Subedi, Alaska P, Zhang, Lijun, Singh, David J, & Du, Mao-Hua. Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity. United States. https://doi.org/10.1103/PhysRevB.78.134514
Subedi, Alaska P, Zhang, Lijun, Singh, David J, and Du, Mao-Hua. 2008. "Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity". United States. https://doi.org/10.1103/PhysRevB.78.134514.
@article{osti_968269,
title = {Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity},
author = {Subedi, Alaska P and Zhang, Lijun and Singh, David J and Du, Mao-Hua},
abstractNote = {We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism, and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that the Fermi-surface structure of these compounds is very similar to that of the Fe-As based superconductors, with cylindrical electron sections at the zone corner, cylindrical hole surface sections, and depending on the compound, other small hole sections at the zone center. As in the Fe-As based materials, these surfaces are separated by a two-dimensional nesting vector at ({pi},{pi}). The density of states, nesting, and Fermi-surface size increase, going from FeSe to FeTe. Both FeSe and FeTe show spin-density wave (SDW) ground states, while FeS is close to instability. In a scenario where superconductivity is mediated by spin fluctuations at the SDW nesting vector, the strongest superconductor in this series would be doped FeTe.},
doi = {10.1103/PhysRevB.78.134514},
url = {https://www.osti.gov/biblio/968269}, journal = {Physical Review B},
issn = {1098-0121},
number = 13,
volume = 78,
place = {United States},
year = {Tue Jan 01 00:00:00 EST 2008},
month = {Tue Jan 01 00:00:00 EST 2008}
}