Electronic structure and 3d-4f exchange interactions in zircon-type RCrO 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 4 (R= Dy, Ho, Gd) oxides. We estimated and compared the 3d-4f exchange interaction strengths J between the nearest neighbor R 3+ and Cr 5+ ions for R=Dy, Gd. Our results predict that DyCrO 4 , GdCrO 4 and HoCrO 4 have ferromagnetic ground state which is consistent with experimental observations. © 2015 AIP Publishing LLC.