Publication

The electronic structure of the high-symmetry perovskite iridate Ba2IrO4

Marco Grioni
2014
Journal Articles

Abstract

We report angle-resolved photoemission (ARPES) measurements, density functional and model tight-binding calculations on Ba2IrO4 (Ba-214), an antiferromagnetic (T-N = 230 K) insulator. Ba-214 does not exhibit the rotational distortion of the IrO6 octahedra that is present in its sister compound Sr2IrO4 (Sr-214), and is therefore an attractive reference material to study the electronic structure of layered iridates. We find that the band structures of Ba-214 and Sr214 are qualitatively similar, hinting at the predominant role of the spin-orbit interaction in these materials. Temperature-dependent ARPES data show that the energy gap persists well above TN, and favor a Mott over a Slater scenario for this compound.

Official source

https://infoscience.epfl.ch/entities/publication/8ce63ad8-c610-49e7-a583-3ad83b99236a

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Marco Grioni
2014
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/8ce63ad8-c610-49e7-a583-3ad83b99236a

About this result

Related concepts (32)

Electronic band structure

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.

Spin–orbit interaction

In quantum physics, the spin–orbit interaction (also called spin–orbit effect or spin–orbit coupling) is a relativistic interaction of a particle's spin with its motion inside a potential. A key example of this phenomenon is the spin–orbit interaction leading to shifts in an electron's atomic energy levels, due to electromagnetic interaction between the electron's magnetic dipole, its orbital motion, and the electrostatic field of the positively charged nucleus.

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

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The electronic structure of the high-symmetry perovskite iridate Ba2IrO4

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