Electronic and magnetic properties of low-dimensional system Co2TeO3Cl2

The electronic and magnetic properties of transition metal oxyhalide compound Co2TeO3Cl2 are investigated using first principle calculations within the framework of density functional theory. To find the underlying spin-lattice of this compound, various hopping integrals and exchange interactions ar...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2017-10, Vol.29 (39), p.395801-395801
Main Author: Chakraborty, Jayita
Format: Article
Language:English
Subjects:
antiferromagnetism
density functional theory
exchange interaction
low dimensional spin system
magnetism
spin-orbit coupling
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Summary:The electronic and magnetic properties of transition metal oxyhalide compound Co2TeO3Cl2 are investigated using first principle calculations within the framework of density functional theory. To find the underlying spin-lattice of this compound, various hopping integrals and exchange interactions are calculated. The calculations reveal that the dominant inter-chain and intra-chain interactions are in the ab plane. The exchange path is visualized by Wannier function plotting. The nearest neighbor and next nearest neighbor exchange interactions are antiferromagnetic, making the system frustrated in low dimension. Calculations are also done with spin-orbit coupling (SOC) to find out the effect of SOC on this compound. Calculation of magnetocrystalline anisotropy suggests that the easy axis is along the crystallographic b direction.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/aa7ec4