Interplay of covalency, spin-orbit coupling, and geometric frustration in the d3.5 system Ba3LiIr2O9

The electronic and magnetic properties of d3.5 iridate Ba3LiIr2O9 have been studied using first-principles electronic structure calculations. The results of the calculations reveal that the system lies in an intermediate spin-orbit coupling (SOC) regime. There is strong covalency of Ir−5d and O−2p o...

Full description

Saved in:
Bibliographic Details
Published in:Physical review. B 2018-06, Vol.97 (23)
Main Author: Chakraborty, Jayita
Format: Article
Language:English
Subjects:
Anisotropy
Antiferromagnetism
Covalence
Electronic structure
First principles
Magnetic moments
Magnetic properties
Mathematical analysis
Spin-orbit interactions
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The electronic and magnetic properties of d3.5 iridate Ba3LiIr2O9 have been studied using first-principles electronic structure calculations. The results of the calculations reveal that the system lies in an intermediate spin-orbit coupling (SOC) regime. There is strong covalency of Ir−5d and O−2p orbitals. SOC, together with covalency, conspires to reduce the magnetic moment at the Ir site. By calculating the hopping interactions and exchange interactions, it is found that there is strong antiferromagnetic intradimer coupling within an Ir2O9 unit and other antiferromagnetic interdimer interactions make the system frustrated. The anisotropic magnetic interactions are also calculated. The calculations reveal that the magnitude of the Dzyaloshinskii-Moriya interactions parameter is small for this system. The magnetocrystalline anisotropy energy is large for this system and the easy axis lies on the ab plane.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.97.235147