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Effect of Nitrogen and Fluorine Co-substitution on the Structure and Magnetic Properties of Cr2O3
被引:16
作者:
Pan, Jaysree
[3
]
Waghmare, Umesh V.
[3
]
Kumar, Nitesh
[1
,2
]
Ehi-Eromosele, C. O.
[1
,2
]
Rao, C. N. R.
[1
,2
]
机构:
[1] Jawaharlal Nehru Ctr Adv Sci Res, Chem & Phys Mat Unit, New Chem Unit, Bangalore 560064, Karnataka, India
[2] Jawaharlal Nehru Ctr Adv Sci Res, Int Ctr Mat Sci, Bangalore 560064, Karnataka, India
[3] Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka, India
关键词:
anion substitution;
chromium oxide;
density functional calculations;
magnetic properties;
spin canting;
D O I:
10.1002/cphc.201402820
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
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 Cr2O3. The formation of strong CrN 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 Cr2O3. Experimentally, we observe spin canting in N, F co-substituted Cr2O3 with considerable enhancement in the coercive field at low temperatures.
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页码:1502 / 1508
页数:7
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