Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

Udo Schwingenschlögl; Cosima B. Schuster; Raymond Frésard

doi:10.1209/0295-5075/88/67008

Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

Udo Schwingenschlögl, Cosima B. Schuster, Raymond Frésard

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Abstract

Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.

Original language	English (US)
Pages (from-to)	67008
Journal	EPL (Europhysics Letters)
Volume	88
Issue number	6
DOIs	https://doi.org/10.1209/0295-5075/88/67008
State	Published - Jan 4 2010

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: We acknowledge fruitful discussions with T. Kopp, F. PATTHEY, M. RACZKOWSKI, and Y. SIDIS. Financial support has been provided by the Deutsche Forschungsgemeinschaft (SFB 484).

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General Physics and Astronomy

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10.1209/0295-5075/88/67008

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title = "Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach",

abstract = "Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright {\textcopyright} EPLA, 2009.",

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note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: We acknowledge fruitful discussions with T. Kopp, F. PATTHEY, M. RACZKOWSKI, and Y. SIDIS. Financial support has been provided by the Deutsche Forschungsgemeinschaft (SFB 484).",

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T1 - Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

AU - Schwingenschlögl, Udo

AU - Schuster, Cosima B.

AU - Frésard, Raymond

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: We acknowledge fruitful discussions with T. Kopp, F. PATTHEY, M. RACZKOWSKI, and Y. SIDIS. Financial support has been provided by the Deutsche Forschungsgemeinschaft (SFB 484).

PY - 2010/1/4

Y1 - 2010/1/4

N2 - Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.

AB - Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.

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JO - EPL (Europhysics Letters)

JF - EPL (Europhysics Letters)

IS - 6

ER -

Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

Abstract

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