Oxygen K-edge in vanadium oxides: Simulations and experiments

C. Hébert; M. Willinger; D. S. Su; P. Pongratz; P. Schattschneider; R. Schlögl

doi:10.1140/epjb/e2002-00244-4

Oxygen K-edge in vanadium oxides: Simulations and experiments

C. Hébert
, M. Willinger
, D. S. Su
, P. Pongratz
, P. Schattschneider
, R. Schlögl

Research output: Contribution to journal › Article › peer-review

88 Scopus citations

Abstract

Band-structure (BS) calculations of the density of states (DOS) using the full potential augmented plane waves code WIEN97 were performed on the four single-valence vanadium oxides VO, V₂O₃, VO₂ and V₂O₅. The DOS are discussed with respect to the distortions of the VO₆ octahedra, the oxidation states of vanadium and the orbital hybridisations of oxygen atoms. The simulated oxygen K-edge fine structures (ELNES) calculated with the TELNES program were compared with experimental results obtained by electron energy-loss spectrometry (EELS), showing good agreement. We show that changes in the fine structures of the investigated vanadium oxides mainly result from changes in the O-p DOS and not from the shift of the DOS according to a rigid band model.

Original language	English
Pages (from-to)	407-414
Number of pages	8
Journal	European Physical Journal B
Volume	28
Issue number	4
DOIs	https://doi.org/10.1140/epjb/e2002-00244-4
State	Published - 2 Aug 2002
Externally published	Yes

Keywords

71.15.Ap Basis sets (plane-wave, APS, LCAO, etc.) and related methodology
71.20.-b Electron density of states and band structure of crystalline solids
71.20.Be Transition metals and alloys
79.20.Uv Electron energy loss spectroscopy

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10.1140/epjb/e2002-00244-4

Cite this

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title = "Oxygen K-edge in vanadium oxides: Simulations and experiments",

abstract = "Band-structure (BS) calculations of the density of states (DOS) using the full potential augmented plane waves code WIEN97 were performed on the four single-valence vanadium oxides VO, V2O3, VO2 and V2O5. The DOS are discussed with respect to the distortions of the VO6 octahedra, the oxidation states of vanadium and the orbital hybridisations of oxygen atoms. The simulated oxygen K-edge fine structures (ELNES) calculated with the TELNES program were compared with experimental results obtained by electron energy-loss spectrometry (EELS), showing good agreement. We show that changes in the fine structures of the investigated vanadium oxides mainly result from changes in the O-p DOS and not from the shift of the DOS according to a rigid band model.",

keywords = "71.15.Ap Basis sets (plane-wave, APS, LCAO, etc.) and related methodology, 71.20.-b Electron density of states and band structure of crystalline solids, 71.20.Be Transition metals and alloys, 79.20.Uv Electron energy loss spectroscopy",

author = "C. H{\'e}bert and M. Willinger and Su, \{D. S.\} and P. Pongratz and P. Schattschneider and R. Schl{\"o}gl",

year = "2002",

month = aug,

day = "2",

doi = "10.1140/epjb/e2002-00244-4",

language = "English",

volume = "28",

pages = "407--414",

journal = "European Physical Journal B",

issn = "1434-6028",

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TY - JOUR

T1 - Oxygen K-edge in vanadium oxides

T2 - Simulations and experiments

AU - Hébert, C.

AU - Willinger, M.

AU - Su, D. S.

AU - Pongratz, P.

AU - Schattschneider, P.

AU - Schlögl, R.

PY - 2002/8/2

Y1 - 2002/8/2

N2 - Band-structure (BS) calculations of the density of states (DOS) using the full potential augmented plane waves code WIEN97 were performed on the four single-valence vanadium oxides VO, V2O3, VO2 and V2O5. The DOS are discussed with respect to the distortions of the VO6 octahedra, the oxidation states of vanadium and the orbital hybridisations of oxygen atoms. The simulated oxygen K-edge fine structures (ELNES) calculated with the TELNES program were compared with experimental results obtained by electron energy-loss spectrometry (EELS), showing good agreement. We show that changes in the fine structures of the investigated vanadium oxides mainly result from changes in the O-p DOS and not from the shift of the DOS according to a rigid band model.

AB - Band-structure (BS) calculations of the density of states (DOS) using the full potential augmented plane waves code WIEN97 were performed on the four single-valence vanadium oxides VO, V2O3, VO2 and V2O5. The DOS are discussed with respect to the distortions of the VO6 octahedra, the oxidation states of vanadium and the orbital hybridisations of oxygen atoms. The simulated oxygen K-edge fine structures (ELNES) calculated with the TELNES program were compared with experimental results obtained by electron energy-loss spectrometry (EELS), showing good agreement. We show that changes in the fine structures of the investigated vanadium oxides mainly result from changes in the O-p DOS and not from the shift of the DOS according to a rigid band model.

KW - 71.15.Ap Basis sets (plane-wave, APS, LCAO, etc.) and related methodology

KW - 71.20.-b Electron density of states and band structure of crystalline solids

KW - 71.20.Be Transition metals and alloys

KW - 79.20.Uv Electron energy loss spectroscopy

UR - https://www.scopus.com/pages/publications/0141949798

U2 - 10.1140/epjb/e2002-00244-4

DO - 10.1140/epjb/e2002-00244-4

M3 - Article

AN - SCOPUS:0141949798

SN - 1434-6028

VL - 28

SP - 407

EP - 414

JO - European Physical Journal B

JF - European Physical Journal B

IS - 4

ER -

Oxygen K-edge in vanadium oxides: Simulations and experiments

Abstract

Keywords

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