Evidence for Jahn-Teller compression in the (Mg Co Ni Cu Zn)O entropy-stabilized oxide: A DFT study

Zs Rák, Jon-Paul Maria, D. W. Brenner

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The local atomic configuration and the electronic structure of the octahedral Cu2+ centers in the entropy-stabilized oxides (ESOs), (MgCoNiZn)1−xCuxO (x = 0.13, 0.2, 0,.26), have been investigated using density functional theory. The calculated Cu–O bond lengths combined with the analysis of the electronic density of states indicate that ∼10% of the CuO6 octahedra in ESOs undergo Jahn-Teller (JT) compression. This unexpected behavior is likely related to the structural constraints imposed by the rocksalt lattice and reflects the competition between the regular octahedral environment preferred by the cations in the system and the JT distortion imposed by the Cu-centers. The orientation of the distortions appears to be random, in agreement with recent experimental results.

Original languageEnglish (US)
Pages (from-to)300-303
Number of pages4
JournalMaterials Letters
Volume217
DOIs
StatePublished - Apr 15 2018

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Discrete Fourier transforms
Oxides
Entropy
entropy
Jahn-Teller effect
Electronic density of states
oxides
Bond length
Electronic structure
Density functional theory
Cations
Positive ions
density functional theory
electronic structure
cations
configurations
electronics

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

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title = "Evidence for Jahn-Teller compression in the (Mg Co Ni Cu Zn)O entropy-stabilized oxide: A DFT study",
abstract = "The local atomic configuration and the electronic structure of the octahedral Cu2+ centers in the entropy-stabilized oxides (ESOs), (MgCoNiZn)1−xCuxO (x = 0.13, 0.2, 0,.26), have been investigated using density functional theory. The calculated Cu–O bond lengths combined with the analysis of the electronic density of states indicate that ∼10{\%} of the CuO6 octahedra in ESOs undergo Jahn-Teller (JT) compression. This unexpected behavior is likely related to the structural constraints imposed by the rocksalt lattice and reflects the competition between the regular octahedral environment preferred by the cations in the system and the JT distortion imposed by the Cu-centers. The orientation of the distortions appears to be random, in agreement with recent experimental results.",
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Evidence for Jahn-Teller compression in the (Mg Co Ni Cu Zn)O entropy-stabilized oxide : A DFT study. / Rák, Zs; Maria, Jon-Paul; Brenner, D. W.

In: Materials Letters, Vol. 217, 15.04.2018, p. 300-303.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Evidence for Jahn-Teller compression in the (Mg Co Ni Cu Zn)O entropy-stabilized oxide

T2 - A DFT study

AU - Rák, Zs

AU - Maria, Jon-Paul

AU - Brenner, D. W.

PY - 2018/4/15

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AB - The local atomic configuration and the electronic structure of the octahedral Cu2+ centers in the entropy-stabilized oxides (ESOs), (MgCoNiZn)1−xCuxO (x = 0.13, 0.2, 0,.26), have been investigated using density functional theory. The calculated Cu–O bond lengths combined with the analysis of the electronic density of states indicate that ∼10% of the CuO6 octahedra in ESOs undergo Jahn-Teller (JT) compression. This unexpected behavior is likely related to the structural constraints imposed by the rocksalt lattice and reflects the competition between the regular octahedral environment preferred by the cations in the system and the JT distortion imposed by the Cu-centers. The orientation of the distortions appears to be random, in agreement with recent experimental results.

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