TY - JOUR
T1 - Electron energy-loss spectroscopy of the O K edge of NbO2, MoO2, and WO2
AU - Jiang, Nan
AU - Spence, John
N1 - Funding Information:
This work is supported by NSF Grant No. DMR-0245702. We gratefully acknowledge the use of facilities within the Centre for Solid State Science at Arizona State University.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2004/12
Y1 - 2004/12
N2 - Experimental high-energy transmission electron energy-loss absorption spectra from the oxygen K edges of NbO2, MoO2, and WO 2 are compared with electronic structure calculations for the relevant empty states, based on the linear augmented plane wave (plus local orbital) method, in the local density approximation. These are also compared with calculations for an idealized rutile structure. The agreement of these ground-state density functional theory calculations (without core-hole effects) for these transition metal dioxides at our resolution of about 1 eV is excellent, and shows in each case an underlying structure consisting of five main peaks, despite differences in local atomic and electronic structure. We find also that shoulderlike features on an eg peak can be related to structural distortions induced by the formation of metal-metal bonds.
AB - Experimental high-energy transmission electron energy-loss absorption spectra from the oxygen K edges of NbO2, MoO2, and WO 2 are compared with electronic structure calculations for the relevant empty states, based on the linear augmented plane wave (plus local orbital) method, in the local density approximation. These are also compared with calculations for an idealized rutile structure. The agreement of these ground-state density functional theory calculations (without core-hole effects) for these transition metal dioxides at our resolution of about 1 eV is excellent, and shows in each case an underlying structure consisting of five main peaks, despite differences in local atomic and electronic structure. We find also that shoulderlike features on an eg peak can be related to structural distortions induced by the formation of metal-metal bonds.
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U2 - 10.1103/PhysRevB.70.245117
DO - 10.1103/PhysRevB.70.245117
M3 - Article
AN - SCOPUS:14944348285
SN - 1098-0121
VL - 70
SP - 1
EP - 7
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 24
M1 - 245117
ER -