First principles study of electronic structure, magnetism and ferroelectric properties of rhombohedral AgFeO2

Using first principles calculation in the framework of density functional theory we have investigated the electronic structure, magnetism and ferroelectric polarization in the triangular lattice antiferromagnet AgFeO2, and compared it to the isostructural system CuFeO2. Our calculations reveal that...

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Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2019-10, Vol.487, p.165296, Article 165296
Main Authors: Chakraborty, Jayita, Dasgupta, Indra
Format: Article
Language:English
Subjects:
Antiferromagnetism
Density functional theory
Electronic structure
Ferroelectric materials
Ferroelectricity
First principles
Magnetic properties
Magnetism
Mathematical analysis
Polarization (spin alignment)
Spin-orbit interactions
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Summary:Using first principles calculation in the framework of density functional theory we have investigated the electronic structure, magnetism and ferroelectric polarization in the triangular lattice antiferromagnet AgFeO2, and compared it to the isostructural system CuFeO2. Our calculations reveal that spin-orbit interaction plays an important role in determining the magnetic property of AgFeO2 and is possibly responsible for its different magnetic ground state in comparison to CuFeO2. Calculations of ferroelectric polarization of AgFeO2 suggest that the spontaneous polarization arises from noncollinear spin arrangement via the spin-orbit coupling. Our calculations also indicate that in addition to electronic contribution, the lattice mediated contribution to the polarization is also important for AgFeO2.
ISSN:0304-8853
1873-4766
DOI:10.1016/j.jmmm.2019.165296