Ti 3d Electronic States of Hollandite-type BaxTi8O16+δ Studied by Cluster-Model and Band-Structure Calculations

Takashi Miyoshino, Ryo Nakamura, Naurang L. Saini, Takashi Mizokawa

研究成果: Article査読

抄録

We report results of cluster-model and band-structure calculations for hollandite-type BaxTi8O16+δ. In the band-structure calculations, the quasi one-dimensional band structure (dispersive along the c-axis) provides anisotropic transport behaviors which are consistent with the experimental results reported by Murata et al. for the metallic phase [Phys. Rev. B 92, 220408(R) (2015)]. The resistivity and the magnitude of the Seebeck coefficient along the c-axis are smaller than those along the a- and b-axes. On the other hand, good agreement between the cluster-model calculation and the Ti 2p photoemission spectrum indicates localized nature of the Ti 3d electrons. While the transport behavior is well described by the itinerant model, the excitation spectrum is consistent with the localized model. We argue that the polaronic effect is responsible for the dual nature of the Ti 3d electrons in BaxTi8O16+δ.

本文言語English
論文番号124710
ジャーナルjournal of the physical society of japan
91
12
DOI
出版ステータスPublished - 2022 12月 15

ASJC Scopus subject areas

  • 物理学および天文学一般

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