In this study, first-principles calculations were performed on the pyrochlore oxide Pb2Sb2O7, and it was theoretically clarified that the self-doping mechanism induces the pinning of the Fermi level within the flat band, resulting in a very high density of states and a transformation of the ferromagnetic state into the ground state via a flat band mechanism, despite the absence of magnetic elements in the system. This compound has the potential to serve as a new platform for projecting the properties of flat band systems in the real world.
Electron systems with strong geometrical frustrations have flat bands, and their unusual band dispersions are expected to induce a wide variety of physical properties. However, for the emergence of such properties, the Fermi level must be pinned within the flat band. In this study, we performed first-principles calculations on pyrochlore oxide Pb2Sb2O7 and theoretically clarified that the self-doping mechanism induces pinning of the Fermi level in the flat band in this system. Therefore, a very high density of states is realized at the Fermi level, and the ferromagnetic state transforms into the ground state via a flat band mechanism, although the system does not contain any magnetic elements. This compound has the potential to serve as a new platform for projecting the properties of flat band systems in the real world.
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