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Flat-Band in Pyrochlore Oxides: A First-Principles Study

1
National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568, Japan
2
IMRA Material R&D Co. Ltd., Kariya 448-0032, Japan
*
Author to whom correspondence should be addressed.
Nanomaterials 2019, 9(6), 876; https://doi.org/10.3390/nano9060876
Received: 20 May 2019 / Revised: 6 June 2019 / Accepted: 7 June 2019 / Published: 10 June 2019
(This article belongs to the Special Issue Nanotechnologies and Nanomaterials: Selected Papers from CCMR 2019)
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Abstract

Using a first-principles electronic band calculation, we obtained a quasi flat-band near the Fermi level for the six pyrochlore oxides, A2B2O7. These quasi flat-bands are mostly characterized by the s-orbitals of the A-site. The band structures of these oxides are well described by the non-interacting Mielke model. Spin-polarized calculations showed that the ground state of these compounds was ferromagnetic after appropriate carrier doping, despite the absence of the magnetic element.
Keywords: pyrochlore oxide; band calculation; flat band; ferromagnetism pyrochlore oxide; band calculation; flat band; ferromagnetism
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Hase, I.; Yanagisawa, T.; Kawashima, K. Flat-Band in Pyrochlore Oxides: A First-Principles Study. Nanomaterials 2019, 9, 876.

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