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

Cesare Franchini; T. Archer; Jiangang He; Xing-Qiu Chen; Alessio Filippetti; S. Sanvito

doi:10.1103/PhysRevB.83.220402

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

Cesare Franchini (Corresponding author), T. Archer, Jiangang He, Xing-Qiu Chen, Alessio Filippetti, S. Sanvito

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Abstract

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.

Original language	English
Article number	220402(R)
Number of pages	4
Journal	Physical Review B
Volume	83
Issue number	22
DOIs	https://doi.org/10.1103/PhysRevB.83.220402
Publication status	Published - 2011

Austrian Fields of Science 2012

1030 Physics, Astronomy

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10.1103/PhysRevB.83.220402

http://arxiv.org/abs/1103.4761

Cite this

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

abstract = "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.",

author = "Cesare Franchini and T. Archer and Jiangang He and Xing-Qiu Chen and Alessio Filippetti and S. Sanvito",

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T1 - Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba)

AU - Franchini, Cesare

AU - Archer, T.

AU - He, Jiangang

AU - Chen, Xing-Qiu

AU - Filippetti, Alessio

AU - Sanvito, S.

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

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