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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/18349
Title: First principles study of transport gap in zircon and scheelite type of GdCrO4
Authors: Ray A.
Maitra, Tulika
Singh S.
Basu S.
Bhattacharya S.
Das A.
Published in: Proceedings of AIP Conference
Abstract: Using first principles density functional theory (DFT) calculations within GGA+U approximations we studied both zircon and scheelite phases of GdCrO4 system. We observed that the characteristics of transport gap in zircon and scheelite phase are quite different. In the framework of zaanen-sawatsky-Allen (ZSA) phase diagram, the GdCrO4 in zircon phase behaves like a charge transfer insulator while the scheelite phase behaves likes a Mott-Hubbard insulator. © 2017 Author(s).
Citation: Proceedings of AIP Conference, (2017)
URI: https://doi.org/10.1063/1.4980570
http://repository.iitr.ac.in/handle/123456789/18349
Issue Date: 2017
Publisher: American Institute of Physics Inc.
Keywords: charge transfer insulator
DFT
GGA+U
Mott-Hubbard insulator
ISBN: 9.78074E+12
ISSN: 0094243X
Author Scopus IDs: 57213109680
7004183343
Author Affiliations: Ray, A., Department of Physics, Indian Institute of Technology, Roorke, Roorkee, Uttarakhand, 247667, India
Maitra, T., Department of Physics, Indian Institute of Technology, Roorke, Roorkee, Uttarakhand, 247667, India
Appears in Collections:Conference Publications [PH]

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