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Title: Electronic structure of CuTeO 4 and its relationship to cuprates

Based on first-principles calculations, the electronic structure of CuTeO 4 is discussed in the context of superconducting cuprates. Despite some significant crystallographic differences, we find that CuTeO 4 is similar to these cuprates, exhibiting a quasi-two-dimensional electronic structure that involves hybridized Cu- d and O-p states in the vicinity of the Fermi level, along with an antiferromagnetic insulating ground state. Lastly, hole- doping this material by substituting Te 6+ with Sb 5+ would be of significant interest.
Authors:
 [1] ;  [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
Publication Date:
Grant/Contract Number:
AC02-06CH11357; AC02-98CH1088; AC0298CH1088
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 11; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1352604
Alternate Identifier(s):
OSTI ID: 1346763

Botana, Antia S., and Norman, Michael R.. Electronic structure of CuTeO4 and its relationship to cuprates. United States: N. p., Web. doi:10.1103/PhysRevB.95.115123.
Botana, Antia S., & Norman, Michael R.. Electronic structure of CuTeO4 and its relationship to cuprates. United States. doi:10.1103/PhysRevB.95.115123.
Botana, Antia S., and Norman, Michael R.. 2017. "Electronic structure of CuTeO4 and its relationship to cuprates". United States. doi:10.1103/PhysRevB.95.115123. https://www.osti.gov/servlets/purl/1352604.
@article{osti_1352604,
title = {Electronic structure of CuTeO4 and its relationship to cuprates},
author = {Botana, Antia S. and Norman, Michael R.},
abstractNote = {Based on first-principles calculations, the electronic structure of CuTeO4 is discussed in the context of superconducting cuprates. Despite some significant crystallographic differences, we find that CuTeO4 is similar to these cuprates, exhibiting a quasi-two-dimensional electronic structure that involves hybridized Cu- d and O-p states in the vicinity of the Fermi level, along with an antiferromagnetic insulating ground state. Lastly, hole- doping this material by substituting Te6+ with Sb5+ would be of significant interest.},
doi = {10.1103/PhysRevB.95.115123},
journal = {Physical Review B},
number = 11,
volume = 95,
place = {United States},
year = {2017},
month = {3}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865