Vanadium 3d charge and orbital states in V2OPO4 probed by x-ray absorption spectroscopy

Kota Murota, Elise Pachoud, J. Paul Attfield, Robert Glaum, Ronny Sutarto, Kou Takubo, Daniel I. Khomskii, Takashi Mizokawa

研究成果: Article査読

3 被引用数 (Scopus)

抄録

V 3d charge and orbital states in V2OPO4 have been investigated by means of x-ray absorption spectroscopy (XAS). The electronic structure of V2OPO4 is very unique in that the charge transfer between V2+ and V3+ in face-sharing VO6 chains provides negative thermal expansion as reported by E. Pachoud [J. Am. Chem. Soc. 140, 636 (2018)].JACSAT0002-786310.1021/jacs.7b09441 The near-edge region of O 1s XAS exhibits the three features which can be assigned to transitions to O 2p mixed into the unoccupied V 3dt2g and eg orbitals of V2+ and V3+. The V 2p XAS line shape can be reproduced by multiplet calculations for a mixed-valence state with V2+ and V3+. The polarization dependence of the O 1s and V 2p XAS spectra indicates V 3d orbital order in which xy and yz (or zx) orbitals are occupied at the V3+ site in the face-sharing chains. The occupied xy orbital is essential for the antiferromagnetic coupling between the V2+ and V3+ sites along the chains, while the occupied yz (or zx) orbital provides the antiferromagnetic coupling between the V2+ and V3+ sites between the chains.

本文言語English
論文番号245106
ジャーナルPhysical Review B
101
24
DOI
出版ステータスPublished - 2020 6 15

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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