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Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba)
Franchini, C.1,2,3; Archer, T.4,5; He, Jiangang1,2; Chen, Xing-Qiu3; Filippetti, A.6; Sanvito, S.4,5
Corresponding AuthorFranchini, C.(cesare.franchini@univie.ac.at)
2011-06-13
Source PublicationPHYSICAL REVIEW B
ISSN1098-0121
Volume83Issue:22Pages:4
AbstractThe 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.
Funding OrganizationCAS ; NSFC ; EU within EU-INDIA
DOI10.1103/PhysRevB.83.220402
Indexed BySCI
Language英语
Funding ProjectCAS ; NSFC[51050110444] ; EU within EU-INDIA
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000291601600001
PublisherAMER PHYSICAL SOC
Citation statistics
Cited Times:35[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/107071
Collection中国科学院金属研究所
Corresponding AuthorFranchini, C.
Affiliation1.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
Recommended Citation
GB/T 7714
Franchini, C.,Archer, T.,He, Jiangang,et al. Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba)[J]. PHYSICAL REVIEW B,2011,83(22):4.
APA Franchini, C.,Archer, T.,He, Jiangang,Chen, Xing-Qiu,Filippetti, A.,&Sanvito, S..(2011).Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba).PHYSICAL REVIEW B,83(22),4.
MLA Franchini, C.,et al."Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba)".PHYSICAL REVIEW B 83.22(2011):4.
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