Universität zu Köln

Murota, Kota, Pachoud, Elise, Attfield, J. Paul, Glaum, Robert ORCID: 0000-0001-5805-1466, Sutarto, Ronny, Takubo, Kou ORCID: 0000-0002-2591-1244, Khomskii, Daniel, I and Mizokawa, Takashi ORCID: 0000-0002-7682-2348 (2020). Vanadium 3d charge and orbital states in V2OPO4 probed by x-ray absorption spectroscopy. Phys. Rev. B, 101 (24). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

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Abstract

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 et al. [J. Am. Chem. Soc. 140, 636 (2018)]. The near-edge region of O is XAS exhibits the three features which can be assigned to transitions to O 2p mixed into the unoccupied V 3d t(2g) and e(g) 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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Murota, Kota UNSPECIFIED UNSPECIFIED UNSPECIFIED Pachoud, Elise UNSPECIFIED UNSPECIFIED UNSPECIFIED Attfield, J. Paul UNSPECIFIED UNSPECIFIED UNSPECIFIED Glaum, Robert UNSPECIFIED orcid.org/0000-0001-5805-1466 UNSPECIFIED Sutarto, Ronny UNSPECIFIED UNSPECIFIED UNSPECIFIED Takubo, Kou UNSPECIFIED orcid.org/0000-0002-2591-1244 UNSPECIFIED Khomskii, Daniel, I UNSPECIFIED UNSPECIFIED UNSPECIFIED Mizokawa, Takashi UNSPECIFIED orcid.org/0000-0002-7682-2348 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-332109
DOI:	10.1103/PhysRevB.101.245106
Journal or Publication Title:	Phys. Rev. B
Volume:	101
Number:	24
Date:	2020
Publisher:	AMER PHYSICAL SOC
Place of Publication:	COLLEGE PK
ISSN:	2469-9969
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language NEGATIVE THERMAL-EXPANSION; ELECTRONIC-STRUCTURE; PHOTOEMISSION; TRANSITION; OXIDES Multiple languages Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/33210