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Quasiparticle band structure and optical properties of hexagonal-YMnO3

Biswas, Tathagata and Jain, Manish (2016) Quasiparticle band structure and optical properties of hexagonal-YMnO3. In: JOURNAL OF APPLIED PHYSICS, 120 (15).

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Official URL: http://dx.doi.org/10.1063/1.4964690


We use the first principles methods to study the electronic structure and optical properties of G-type anti-ferromagnetic hexagonal-YMnO3. Ground state properties of this material were calculated within density functional theory (DFT) using the DFT+U formalism. We calculated the quasiparticle band structure of this material using many body perturbation theory within the GW approximation. In order to understand the optical response of this material, we solved the Bethe-Salpeter equation and calculated the absorption spectrum. Our calculated optical band gap of 1.45 eV agrees well with the experimental value of 1.55 eV. We find an exciton binding energy of 0.21 eV for this material. Published by AIP Publishing.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 07 Dec 2016 05:02
Last Modified: 07 Dec 2016 05:02
URI: http://eprints.iisc.ac.in/id/eprint/55470

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