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.
引用
收藏
页码:1502 / 1508
页数:7
相关论文
共 29 条
[1]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[2]   Determination of the magnetization distribution in Cr2O3 using spherical neutron polarimetry [J].
Brown, PJ ;
Forsyth, JB ;
Lelièvre-Berna, E ;
Tasset, F .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (08) :1957-1966
[3]   MAGNETIC STRUCTURE OF CR2O3 [J].
CORLISS, LM ;
HASTINGS, JM ;
NATHANS, R ;
SHIRANE, G .
JOURNAL OF APPLIED PHYSICS, 1965, 36 (3P2) :1099-&
[4]   ELECTRICAL CONDUCTIVITY OF SINGLE-CRYSTAL CR2O3 [J].
CRAWFORD, JA ;
VEST, RW .
JOURNAL OF APPLIED PHYSICS, 1964, 35 (08) :2413-+
[5]   Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study [J].
Dudarev, SL ;
Botton, GA ;
Savrasov, SY ;
Humphreys, CJ ;
Sutton, AP .
PHYSICAL REVIEW B, 1998, 57 (03) :1505-1509
[6]   CRYSTAL-STRUCTURE AND ISOTHERMAL COMPRESSION OF FE2O3,CR2O3, AND V2O3 TO 50 KBARS [J].
FINGER, LW ;
HAZEN, RM .
JOURNAL OF APPLIED PHYSICS, 1980, 51 (10) :5362-5367
[7]   HIGH-FIELD ANTIFERROMAGNETIC RESONANCE IN CR2O3 [J].
FONER, S .
PHYSICAL REVIEW, 1963, 130 (01) :183-&
[8]   Evolution of magnetism of Cr nanoclusters on Au(111): First-principles electronic structure calculations [J].
Gotsis, HJ ;
Kioussis, N ;
Papaconstantopoulos, DA .
PHYSICAL REVIEW B, 2006, 73 (01)
[9]   Symmetry-adapted configurational modelling of fractional site occupancy in solids [J].
Grau-Crespo, R. ;
Hamad, S. ;
Catlow, C. R. A. ;
de Leeuw, N. H. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (25)
[10]   Fully unconstrained noncollinear magnetism within the projector augmented-wave method [J].
Hobbs, D ;
Kresse, G ;
Hafner, J .
PHYSICAL REVIEW B, 2000, 62 (17) :11556-11570