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Crystal structure resolution of an insulator due to the cooperative Jahn-Teller effect through Bader's theory : The challenging case of cobaltite oxide Y114. / Tantardini, Christian; Benassi, Enrico.

In: Dalton Transactions, Vol. 47, No. 15, 12.03.2018, p. 5483-5491.

Research output: Contribution to journal › Article › peer-review

Harvard

Tantardini, C & Benassi, E 2018, 'Crystal structure resolution of an insulator due to the cooperative Jahn-Teller effect through Bader's theory: The challenging case of cobaltite oxide Y114', Dalton Transactions, vol. 47, no. 15, pp. 5483-5491. https://doi.org/10.1039/c8dt00073e

APA

Tantardini, C., & Benassi, E. (2018). Crystal structure resolution of an insulator due to the cooperative Jahn-Teller effect through Bader's theory: The challenging case of cobaltite oxide Y114. Dalton Transactions, 47(15), 5483-5491. https://doi.org/10.1039/c8dt00073e

Vancouver

Tantardini C, Benassi E. Crystal structure resolution of an insulator due to the cooperative Jahn-Teller effect through Bader's theory: The challenging case of cobaltite oxide Y114. Dalton Transactions. 2018 Mar 12;47(15):5483-5491. doi: 10.1039/c8dt00073e

Author

Tantardini, Christian ; Benassi, Enrico. / Crystal structure resolution of an insulator due to the cooperative Jahn-Teller effect through Bader's theory : The challenging case of cobaltite oxide Y114. In: Dalton Transactions. 2018 ; Vol. 47, No. 15. pp. 5483-5491.

BibTeX

@article{1cf04ed33be4475b9f0f9ea15807cfc6,
title = "Crystal structure resolution of an insulator due to the cooperative Jahn-Teller effect through Bader's theory: The challenging case of cobaltite oxide Y114",
abstract = "Cobaltite YBaCo4O7, abbreviated as Y114, is one of the most thoroughly investigated perovskites, owing largely to its interesting magnetic properties. Y114 is an insulator as a result of the cooperative Jahn-Teller effect, where one electron jumps quickly from one cobalt site to another, making it impossible to experimentally assign the correct oxidation state for each of the two cobalt sites. The present study solved the ambiguity by means of state-of-the-art DFT calculations. The two cobalt sites were differentiated through an analysis of charge density within the framework of the quantum theory of atoms in molecules.",
keywords = "ELECTRON-DENSITY, GIANT MAGNETORESISTANCE, CHARGE-DENSITY, COMPLEX, TRANSITION, STABILITY, 4F, CONFIGURATION, SUBSTITUTION, DISTORTIONS",
author = "Christian Tantardini and Enrico Benassi",
note = "Publisher Copyright: {\textcopyright} 2018 The Royal Society of Chemistry.",
year = "2018",
month = mar,
day = "12",
doi = "10.1039/c8dt00073e",
language = "English",
volume = "47",
pages = "5483--5491",
journal = "Dalton Transactions",
issn = "1477-9226",
publisher = "Royal Society of Chemistry",
number = "15",

}

RIS

TY - JOUR

T1 - Crystal structure resolution of an insulator due to the cooperative Jahn-Teller effect through Bader's theory

T2 - The challenging case of cobaltite oxide Y114

AU - Tantardini, Christian

AU - Benassi, Enrico

N1 - Publisher Copyright: © 2018 The Royal Society of Chemistry.

PY - 2018/3/12

Y1 - 2018/3/12

N2 - Cobaltite YBaCo4O7, abbreviated as Y114, is one of the most thoroughly investigated perovskites, owing largely to its interesting magnetic properties. Y114 is an insulator as a result of the cooperative Jahn-Teller effect, where one electron jumps quickly from one cobalt site to another, making it impossible to experimentally assign the correct oxidation state for each of the two cobalt sites. The present study solved the ambiguity by means of state-of-the-art DFT calculations. The two cobalt sites were differentiated through an analysis of charge density within the framework of the quantum theory of atoms in molecules.

AB - Cobaltite YBaCo4O7, abbreviated as Y114, is one of the most thoroughly investigated perovskites, owing largely to its interesting magnetic properties. Y114 is an insulator as a result of the cooperative Jahn-Teller effect, where one electron jumps quickly from one cobalt site to another, making it impossible to experimentally assign the correct oxidation state for each of the two cobalt sites. The present study solved the ambiguity by means of state-of-the-art DFT calculations. The two cobalt sites were differentiated through an analysis of charge density within the framework of the quantum theory of atoms in molecules.

KW - ELECTRON-DENSITY

KW - GIANT MAGNETORESISTANCE

KW - CHARGE-DENSITY

KW - COMPLEX

KW - TRANSITION

KW - STABILITY

KW - 4F

KW - CONFIGURATION

KW - SUBSTITUTION

KW - DISTORTIONS

UR - http://www.scopus.com/inward/record.url?scp=85045524093&partnerID=8YFLogxK

U2 - 10.1039/c8dt00073e

DO - 10.1039/c8dt00073e

M3 - Article

C2 - 29611571

AN - SCOPUS:85045524093

VL - 47

SP - 5483

EP - 5491

JO - Dalton Transactions

JF - Dalton Transactions

SN - 1477-9226

IS - 15

ER -

ID: 12670477