Partial Density of States (PDOS)
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To illustrate the correlation between partial density of states (PDOS) and EELS profile, Figure 2242a first shows the measured CeF3 F-K ELNES. [1] The main structure width, including the large peak A and its shoulder B, was evaluated as the distance between the positions of the broken lines corresponding to the minimum and maximum in the second differentiated spectra.

The measured CeF3 F-K ELNES

Figure 2242a. The measured CeF3 F-K ELNES. Adapted from [1]

Figure 2242b shows the unoccupied partial density of states (PDOS) of CeF3 and the bond overlap population diagram (BOPD) between Ce and its neighboring F for the non-core-holed, ground state electronic structures. The main peak structures of the ELNES in Figure 2242a correspond to the Ce5d derived states, which range from 5 to 9 eV above the Fermi level (the Fermi level in Figure 2242b is set to zero). Since the intensities of the BOPD are negative, the corresponding interactions between the Ce and anion F atoms are all antibonding. Larger BOPD intensities correspond to larger spatial overlaps between the two molecular orbitals, promoting higher antibonding energy levels. [2] The spatial overlaps between the Ce5d and the F orbitals show a variation in the Ce5d-derived states, resulting in the energy width of Ce5d PDOS and the main peak structures in the ELNES in Figure 2242a.

The unoccupied PDOS of CeF3 and the OPD between Ce and its neighboring F for the non-core-holed, ground state electronic structures

Figure 2242b. The unoccupied PDOS of CeF3 and the BOPD between Ce and its neighboring F for the non-core-holed, ground state electronic structures. Adapted from [1]

The core-loss edges in EELS are a projection of the atom resolved, PDOS of the conduction band. For K edges, the PDOS presents the unoccupied p states for the ionized atom.

 

 

 


[1] Ikuo Nishida, Kazuyoshi Tatsumi and Shunsuke Muto, Local Electronic and Atomic Structure of Ce3+-Containing Fluoride/Oxide Determined by TEM-EELS and First-Principles Calculations, Materials Transactions, Vol. 50, No. 5 (2009) 952 - 958.
[2] D. G. Pettifor: Bonding and Structures of Molecules and Solids, (Oxford University Press, 1995).

 

 

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