Electronic Reconstruction in (LaVO3
)
 m
 
/SrVO3
 (
 m
 
 = 5, 6) Superlattices

Qingqing Dai; Ulrike Lüders; Raymond Frésard; Ulrich Eckern; Udo Schwingenschlögl

doi:10.1002/admi.201701169

Electronic Reconstruction in (LaVO3 ) m /SrVO3 ( m = 5, 6) Superlattices

Qingqing Dai, Ulrike Lüders, Raymond Frésard, Ulrich Eckern, Udo Schwingenschlögl

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

6 Scopus citations

Abstract

The (LaV3+O3)m/SrV4+O3 (m = 5, 6) superlattices are investigated by first principles calculations. While bulk LaVO3 is a C-type antiferromagnetic semiconductor and bulk SrVO3 is a paramagnetic metal, semiconducting A-type antiferromagnetic states for both superlattices are found due to epitaxial strain. At the interfaces, however, the V spins couple antiferromagnetically for m = 5 and ferromagnetically for m = 6 (m-dependence of the magnetization). Electronic reconstruction in form of charge ordering is predicted to occur with V3+ and V4+ states arranged in a checkerboard pattern on both sides of the SrO layer. As compared to bulk LaVO3, the presence of V4+ ions introduces in-gap states that strongly reduce the bandgap and influence the orbital occupation and ordering.

Original language	English (US)
Pages (from-to)	1701169
Journal	Advanced Materials Interfaces
Volume	5
Issue number	12
DOIs	https://doi.org/10.1002/admi.201701169
State	Published - May 4 2018

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). It was also supported by the German Science Foundation (DFG) through TRR 80.

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10.1002/admi.201701169

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@article{d16ed707c493468b8674abee40a3086a,

title = "Electronic Reconstruction in (LaVO3 ) m /SrVO3 ( m = 5, 6) Superlattices",

abstract = "The (LaV3+O3)m/SrV4+O3 (m = 5, 6) superlattices are investigated by first principles calculations. While bulk LaVO3 is a C-type antiferromagnetic semiconductor and bulk SrVO3 is a paramagnetic metal, semiconducting A-type antiferromagnetic states for both superlattices are found due to epitaxial strain. At the interfaces, however, the V spins couple antiferromagnetically for m = 5 and ferromagnetically for m = 6 (m-dependence of the magnetization). Electronic reconstruction in form of charge ordering is predicted to occur with V3+ and V4+ states arranged in a checkerboard pattern on both sides of the SrO layer. As compared to bulk LaVO3, the presence of V4+ ions introduces in-gap states that strongly reduce the bandgap and influence the orbital occupation and ordering.",

author = "Qingqing Dai and Ulrike L{\"u}ders and Raymond Fr{\'e}sard and Ulrich Eckern and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). It was also supported by the German Science Foundation (DFG) through TRR 80.",

year = "2018",

month = may,

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doi = "10.1002/admi.201701169",

language = "English (US)",

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journal = "Advanced Materials Interfaces",

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T1 - Electronic Reconstruction in (LaVO3 ) m /SrVO3 ( m = 5, 6) Superlattices

AU - Dai, Qingqing

AU - Lüders, Ulrike

AU - Frésard, Raymond

AU - Eckern, Ulrich

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). It was also supported by the German Science Foundation (DFG) through TRR 80.

PY - 2018/5/4

Y1 - 2018/5/4

N2 - The (LaV3+O3)m/SrV4+O3 (m = 5, 6) superlattices are investigated by first principles calculations. While bulk LaVO3 is a C-type antiferromagnetic semiconductor and bulk SrVO3 is a paramagnetic metal, semiconducting A-type antiferromagnetic states for both superlattices are found due to epitaxial strain. At the interfaces, however, the V spins couple antiferromagnetically for m = 5 and ferromagnetically for m = 6 (m-dependence of the magnetization). Electronic reconstruction in form of charge ordering is predicted to occur with V3+ and V4+ states arranged in a checkerboard pattern on both sides of the SrO layer. As compared to bulk LaVO3, the presence of V4+ ions introduces in-gap states that strongly reduce the bandgap and influence the orbital occupation and ordering.

AB - The (LaV3+O3)m/SrV4+O3 (m = 5, 6) superlattices are investigated by first principles calculations. While bulk LaVO3 is a C-type antiferromagnetic semiconductor and bulk SrVO3 is a paramagnetic metal, semiconducting A-type antiferromagnetic states for both superlattices are found due to epitaxial strain. At the interfaces, however, the V spins couple antiferromagnetically for m = 5 and ferromagnetically for m = 6 (m-dependence of the magnetization). Electronic reconstruction in form of charge ordering is predicted to occur with V3+ and V4+ states arranged in a checkerboard pattern on both sides of the SrO layer. As compared to bulk LaVO3, the presence of V4+ ions introduces in-gap states that strongly reduce the bandgap and influence the orbital occupation and ordering.

UR - http://hdl.handle.net/10754/627845

UR - https://onlinelibrary.wiley.com/doi/full/10.1002/admi.201701169

UR - http://www.scopus.com/inward/record.url?scp=85046459030&partnerID=8YFLogxK

U2 - 10.1002/admi.201701169

DO - 10.1002/admi.201701169

M3 - Article

SN - 2196-7350

VL - 5

SP - 1701169

JO - Advanced Materials Interfaces

JF - Advanced Materials Interfaces

IS - 12

ER -

Electronic Reconstruction in (LaVO3 ) m /SrVO3 ( m = 5, 6) Superlattices

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