Electronic Structure of Ba3Nb5O15 and Ba2SrNb5O15 Studied by Band Calculation and Photoemission Spectroscopy

Ryo Nakamura, Takashi Miyoshino, Yuhki Kondoh, Tomomasa Kajita, Takuro Katsufuji, Naurang L. Saini, Takashi Mizokawa

研究成果: Article査読

抄録

We report results of band calculations and photoemission experiments for Ba3Nb5O15 and Ba2SrNb5O15 with tetragonal tungsten bronze structure. In the band calculations, the Nb 4d yz=zx bands dispersive along the c-axis accommodate 0.2 electrons per Nb both in Ba3Nb5O15 and Ba2SrNb5O15, which is consistent with the photoemission results. The anisotropy of the Nb 4d bands at the Fermi level provides the higher conductivity along the c-axis and the higher magnitude of the Seebeck coefficient along the a-axis. The calculated results are roughly consistent with the transport behaviors reported in the literatures. In particular, the magnitude of the Seebeck coefficient along the c-axis of Ba2SrNb5O15 is predicted to be smaller than that of Ba3Nb5O15 below 200K while they are comparable at higher temperatures. However, the magnitude of the Seebeck coefficient along the c-axis is considerably underestimated indicating that effective mass along the c-axis is selectively enhanced due to electronic correlation. The Nb 3d and 4d photoemission spectra suggest that the electronic correlation is enhanced in the surface region.

本文言語English
論文番号064711
ジャーナルjournal of the physical society of japan
91
6
DOI
出版ステータスPublished - 2022 6月 15

ASJC Scopus subject areas

  • 物理学および天文学(全般)

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