Effect of Nitrogen and Fluorine Co-substitution on the Structure and Magnetic Properties of Cr2 O3.
First-principles density functional calculations were carried out to determine the structure as well as electronic and magnetic properties of N and F co-substituted Cr2 O3 . The formation of strong CrN bonds upon substitution of oxygen with nitrogen leads to large distortions in the local structure and changes in magnetic moments, which are partly compensated by co-substitution with fluorine. The effects of spin-orbit coupling are relatively weak, but its combination with local structural distortions gives rise to canting of spins and an overall magnetic moment in N, F co-substituted Cr2 O3 . Experimentally, we observe spin canting in N, F co-substituted Cr2 O3 with considerable enhancement in the coercive field at low temperatures.
Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur P.O., Bangalore-560064 (India).
Jaysree
J
Pan
Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur P.O., Bangalore-560064 (India).
Umesh V
UV
Waghmare
Chemistry and Physics of Materials Unit, New Chemistry Unit and International Centre for Materials Science, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur P.O., Bangalore-560064 (India).
Nitesh
N
Kumar
Chemistry and Physics of Materials Unit, New Chemistry Unit and International Centre for Materials Science, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur P.O., Bangalore-560064 (India).
C O
CO
Ehi-Eromosele
Chemistry and Physics of Materials Unit, New Chemistry Unit and International Centre for Materials Science, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur P.O., Bangalore-560064 (India). cnrrao@jncasr.ac.in.
C N R
CN
Rao
anion substitution; chromium oxide; density functional calculations; magnetic properties; spin canting