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

Nanomaterials (Basel). 2019 Jun 10;9(6):876. doi: 10.3390/nano9060876.

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: band calculation; ferromagnetism; flat band; pyrochlore oxide.