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Please use this identifier to cite or link to this item: http://hdl.handle.net/2262/57321

Title: Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba)
Author: SANVITO, STEFANO
ARCHER, THOMAS DAVID
Sponsor: 
Name Grant Number
245121

Author's Homepage: http://people.tcd.ie/sanvitos
http://people.tcd.ie/archert
Keywords: Particles and fields physics
4d perovskites
Issue Date: 2011
Citation: Franchini, C, Archer, T, He, JG, Chen, XQ, Filippetti, A, Sanvito, S, Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba), Physical Review B - Condensed Matter and Materials Physics, 83, 22, 2011, 220402
Series/Report no.: Physical Review B - Condensed Matter and Materials Physics
83
22
Abstract: The evolution of the magnetic ordering temperature of the 4d3 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 Neél 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.
Description: PUBLISHED
URI: http://hdl.handle.net/2262/57321
Related links: http://dx.doi.org/10.1103/PhysRevB.83.220402
Access: OpenAccess
Appears in Collections:Physics (Scholarly Publications)

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