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Title: Electronic structure and 3d-4f exchange interactions in zircon-type RCrO{sub 4} oxides (R=Dy, Ho and Gd)

Abstract

Using first principles density functional theory (DFT) calculations within GGA and GGA+U approximations we studied both ferromagnetic (FM) and antiferromagnetic (AFM) phases of zircon type RCrO{sub 4} (R= Dy, Ho, Gd) oxides. We estimated and compared the 3d-4f exchange interaction strengths J between the nearest neighbor R{sup 3+} and Cr{sup 5+} ions for R=Dy, Gd. Our results predict that DyCrO{sub 4}, GdCrO{sub 4} and HoCrO{sub 4} have ferromagnetic ground state which is consistent with experimental observations.

Authors:
;  [1]
  1. Department of Physics, Indian Institute of Technology, Roorke, Roorkee – 247667, Uttarakhand (India)
Publication Date:
OSTI Identifier:
22490446
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIFERROMAGNETISM; APPROXIMATIONS; ATOMIC FORCE MICROSCOPY; CHROMATES; CHROMIUM IONS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; DYSPROSIUM COMPOUNDS; ELECTRONIC STRUCTURE; EXCHANGE INTERACTIONS; FERROMAGNETIC MATERIALS; FERROMAGNETISM; GADOLINIUM COMPOUNDS; GROUND STATES; HOLMIUM COMPOUNDS; ZIRCON

Citation Formats

Ray, Avijeet, and Maitra, Tulika. Electronic structure and 3d-4f exchange interactions in zircon-type RCrO{sub 4} oxides (R=Dy, Ho and Gd). United States: N. p., 2015. Web. doi:10.1063/1.4917997.
Ray, Avijeet, & Maitra, Tulika. Electronic structure and 3d-4f exchange interactions in zircon-type RCrO{sub 4} oxides (R=Dy, Ho and Gd). United States. https://doi.org/10.1063/1.4917997
Ray, Avijeet, and Maitra, Tulika. 2015. "Electronic structure and 3d-4f exchange interactions in zircon-type RCrO{sub 4} oxides (R=Dy, Ho and Gd)". United States. https://doi.org/10.1063/1.4917997.
@article{osti_22490446,
title = {Electronic structure and 3d-4f exchange interactions in zircon-type RCrO{sub 4} oxides (R=Dy, Ho and Gd)},
author = {Ray, Avijeet and Maitra, Tulika},
abstractNote = {Using first principles density functional theory (DFT) calculations within GGA and GGA+U approximations we studied both ferromagnetic (FM) and antiferromagnetic (AFM) phases of zircon type RCrO{sub 4} (R= Dy, Ho, Gd) oxides. We estimated and compared the 3d-4f exchange interaction strengths J between the nearest neighbor R{sup 3+} and Cr{sup 5+} ions for R=Dy, Gd. Our results predict that DyCrO{sub 4}, GdCrO{sub 4} and HoCrO{sub 4} have ferromagnetic ground state which is consistent with experimental observations.},
doi = {10.1063/1.4917997},
url = {https://www.osti.gov/biblio/22490446}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1665,
place = {United States},
year = {Wed Jun 24 00:00:00 EDT 2015},
month = {Wed Jun 24 00:00:00 EDT 2015}
}