Oxygen vacancy induced electronic structure modification of KTaO3

Ojha, Shashank Kumar; Gogoi, Sanat Kumar; Mandal, Prithwijit; Kaushik, S. D.; Freeland, J. W.; Jain, M.; Middey, S.

doi:10.1103/physrevb.103.085120

Title: Oxygen vacancy induced electronic structure modification of KTaO₃

Journal Article · Mon Feb 15 00:00:00 EST 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.103.085120· OSTI ID:1787594

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^[1]; Kaushik, S. D. ^[2];

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India Institute of Science, Bangalore (India)
Bhabha Atomic Research Centre, Mumbai (India)
Argonne National Lab. (ANL), Argonne, IL (United States)

The observation of a metallic interface between band insulators LaAlO₃ and SrTiO₃ has led to massive efforts to understand the origin of the phenomenon as well as to search for other systems hosting such two-dimensional electron gases (2-DEGs). However, the understanding of the origin of the 2-DEG is very often hindered as several possible mechanisms such as polar catastrophe, cationic intermixing, and oxygen vacancy (OV) can be operative simultaneously. The presence of a heavy element makes the KTaO₃ (KTO) based 2-DEG a potential platform to investigate spin-orbit coupling driven novel electronic and magnetic phenomena. In this work, we investigate the sole effect of OV in KTO, which makes KTO metallic. O K-edge x-ray absorption spectroscopy measurements find that OV dopes electrons in Ta t^*_2g antibonding states. Photoluminescence measurements reveal the existence of a highly localized deep midgap state in oxygen-deficient KTO. Our detailed ab initio calculations demonstrate that such deep midgap state arises due to the linear clustering of OVs around Ta. Finally, our present work emphasizes that we must pay attention to the possible presence of OVs in interpreting emergent behavior of KTO-based heterostructures.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE; India Department of Science and Technology

Grant/Contract Number:: AC02-06CH11357; DST/NM/NS/2018/246; ERC/2018/001512

OSTI ID:: 1787594

Journal Information:: Physical Review B, Vol. 103, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Oxygen vacancy induced electronic structure modification of KTaO3

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Title: Oxygen vacancy induced electronic structure modification of KTaO₃