Exceptionally strong magnetism in the 4d perovskites RTcO(3) (R = Ca, Sr, Ba)

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	Exceptionally strong magnetism in the 4d perovskites RTcO(3) (R = Ca, Sr, Ba)
	C. Franchini; T. Archer; J. G. He; X. Q. Chen; A. Filippetti; S. Sanvito
	2011
发表期刊	Physical Review B
ISSN	1098-0121
卷号	83 期号:22
摘要	The evolution of the magnetic ordering temperature of the 4d(3) perovskites RTcO(3) (R = Ca, Sr, Ba) and its relation with its electronic and structural properties has been studied by means of hybrid density functional theory and Monte Carlo simulations. When compared to the most widely studied 3d perovskites the large spatial extent of the 4d shells and their relatively strong hybridization with oxygen weaken the tendency to form Jahn-Teller like orbital ordering. This strengthens the superexchange interaction. The resulting insulating G-type antiferromagnetic ground state is characterized by large superexchange coupling constants (26-35 meV) and Neel temperatures (750-1200 K). These monotonically increase as a function of the R ionic radius due to the progressive enhancement of the volume and the associated decrease of the cooperative rotation of the TcO(6) octahedra.
部门归属	[franchini, c.; he, jiangang] univ vienna, fac phys, a-1090 vienna, austria. [franchini, c.; he, jiangang] univ vienna, ctr computat mat sci, a-1090 vienna, austria. [franchini, c.; chen, xing-qiu] chinese acad sci, shenyang natl lab mat sci, shenyang, peoples r china. [archer, t.; sanvito, s.] trinity coll dublin, sch phys, dublin 2, ireland. [archer, t.; sanvito, s.] trinity coll dublin, crann, dublin 2, ireland. [filippetti, a.] univ cagliari, dipartimento fis, uos cagliari, cnr iom, i-09042 monserrato, ca, italy.;franchini, c (reprint author), univ vienna, fac phys, waehringer guertel 18, a-1090 vienna, austria;cesare.franchini@univie.ac.at
关键词	Total-energy Calculations Augmented-wave Method Basis-set Oxides
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30331
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. Franchini,T. Archer,J. G. He,et al. Exceptionally strong magnetism in the 4d perovskites RTcO(3) (R = Ca, Sr, Ba)[J]. Physical Review B,2011,83(22).
APA	C. Franchini,T. Archer,J. G. He,X. Q. Chen,A. Filippetti,&S. Sanvito.(2011).Exceptionally strong magnetism in the 4d perovskites RTcO(3) (R = Ca, Sr, Ba).Physical Review B,83(22).
MLA	C. Franchini,et al."Exceptionally strong magnetism in the 4d perovskites RTcO(3) (R = Ca, Sr, Ba)".Physical Review B 83.22(2011).

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