Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba)

被引：39

作者：

Franchini, C. ^{[1
,2
,3
]}

Archer, T. ^{[4
,5
]}

He, Jiangang ^{[1
,2
]}

Chen, Xing-Qiu ^{[3
]}

Filippetti, A. ^{[6
]}

Sanvito, S. ^{[4
,5
]}

机构：

[1] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

[2] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria

[3] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Shenyang, Peoples R China

[4] Trinity Coll Dublin, Sch Phys, Dublin 2, Ireland

[5] Trinity Coll Dublin, CRANN, Dublin 2, Ireland

[6] Univ Cagliari, Dipartimento Fis, UOS Cagliari, CNR IOM, I-09042 Monserrato, CA, Italy

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 22期

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE;

D O I：

10.1103/PhysRevB.83.220402

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The evolution of the magnetic ordering temperature of the 4d(3) perovskites RTcO3 (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 TcO6 octahedra.

引用

页数：4

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