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

Zs Rák; J. P. Maria; D. W. Brenner

doi:10.1016/j.matlet.2018.01.111

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

Zs Rák, J. P. Maria, D. W. Brenner

Materials Science and Engineering

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Abstract

The local atomic configuration and the electronic structure of the octahedral Cu²⁺ centers in the entropy-stabilized oxides (ESOs), (MgCoNiZn)_1−xCu_xO (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 language	English (US)
Pages (from-to)	300-303
Number of pages	4
Journal	Materials Letters
Volume	217
DOIs	https://doi.org/10.1016/j.matlet.2018.01.111
State	Published - Apr 15 2018

All Science Journal Classification (ASJC) codes

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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10.1016/j.matlet.2018.01.111

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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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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, J. P.

AU - Brenner, D. W.

PY - 2018/4/15

Y1 - 2018/4/15

N2 - 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.

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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JO - Materials Letters

JF - Materials Letters

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

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