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. 2017 May 17;7:2044. doi: 10.1038/s41598-017-01151-2

Figure 5.

Figure 5

Normalized W-L 3-edge and O-K-edge XANES spectra of aWO3. (a) Normalized experimental W-L 3-edge XANES spectrum of aWO3, and its second derivative d2μ(E)/d2E. (b) Ab-initio FDM computed W-L 3-edge XANES spectrum from RMC-EXAFS optimized structures of aWO3, and its second derivative d2μ(E)/d2E. The spectrum exhibits absorption maxima associated to electronic transitions of the photoelectron from the initial W-[2p 3/2] orbitals to the final unoccupied W-[5d]-O-[2p] hybridized CB states. From the relative energy separation of the W-[t 2g] and W-[e g] bands in the second derivative d2μ(E)/d2E of the W-L 3-edge XANES spectra, a crystal field splitting Δd ≈ E(e g) − E(t 2g) ≈ 4.0 ± 0.2 eV is found. (c) Contribution of the W-[5d] and O-[2p] projected DoS to the W-L 3-edge XANES spectrum of aWO3. (d) Ab-initio FDM calculated O-K-edge XANES spectrum of aWO3, as computed from its RMC-EXAFS optimized structures. The spectrum is due to electronic transitions from the O-[1s] core-level into unoccupied O-[2p] orbitals. (e) Contribution of the W-[s, p, d] and O-[s, p] projected DoS to the calculated O-K-edge XANES spectrum of aWO3.