Ab initiocalculation of the core-hole effect in the electron energy-loss near-edge structure

Mo, Shang‐Di; Ching, W. Y.

doi:10.1103/physrevb.62.7901

Cited by 146 publications

(121 citation statements)

References 39 publications

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“…Taking into account the core hole shows a marginally better agreement in some cases, but it appears to be material specific. The core hole effect is suggested in the literature to increase the qualitative agreement with experiment by taking into account the fundamental electronic excitation from 1s to a p-like state [5]. The theoretical spectrum for ceria overestimates the first peak intensity unless core hole effect is taken into account (Figure 1a).…”

Section: Discussionmentioning

confidence: 93%

Electronic structure of oxide fuels from experiment and first principles calculations

Aguiar

Grønbech‐Jensen

Perlov³

et al. 2010

J. Phys.: Conf. Ser.

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Abstract. Energy loss spectra from a variety of cubic oxides are compared with ab-initio calculations based on the density functional plane wave method (CASTEP). In order to obtain agreement between experimental and theoretical spectra, unique material specific considerations were taken into account. The spectra were calculated using various approximations to describe core-hole effects and electron correlation. The calculations are based on both the generalized gradient approach and the local spin density approximation when dealing with the correlation in to show qualitative agreement with the sensitive oxygen K-edge spectra in ceria, zirconia, and urania. Comparison of experimental and theoretical results let us characterize the main electronic interactions responsible for both the electronic structure and the resulting EELS spectra of the compounds in question.

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Section: Discussionmentioning

confidence: 93%

Electronic structure of oxide fuels from experiment and first principles calculations

Aguiar

Grønbech‐Jensen

Perlov³

et al. 2010

J. Phys.: Conf. Ser.

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“…Recently, a first-principles band structure calculation using an orthogonalized linear combination of the atomic orbitals (OLCAO) method 14) was successfully used to reproduce the experimental spectral fine structures quantitatively. 15,16) Various Al K-edge XANES spectra of Al compounds have been extensively studied both experimentally and theoretically. A high-resolution experimental Al K-edge XANES spectrum of metallic Al was obtained 17) using the total electron yield (TEY) and the total fluorescence yield (TFY) methods for the measurements.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of Al K-edge X-ray Absorption Spectra of Al, AlN and Al2O3

Mogi¹,

Yamamoto

Mizoguchi

et al. 2004

Mater. Trans.

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High-resolution X-ray absorption spectra of Al, AlN and Al 2 O 3 are measured at the Al K-edge, which have revealed a chemical shift in the threshold energy and significant differences in the spectral fine structures among the three compounds. In order to interpret the chemical shift and the fine structures of these spectra, first-principles calculations using the full-potential linearized augmented plane wave method within the density functional theory are carried out, taking into account the core-hole effect. The resultant theoretical spectra quantitatively reproduce both the chemical shift and the spectral fine structures of the experimental ones. The dependence of the theoretical spectra on the supercell size is also examined.

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“…It is instructive to compare the above spectral data for ι-Al 2 O 3 with that of α-Al 2 O 3 [41] and γ-Al 2 O 3 [19] which have less complicated local structures than ι-Al 2 O 3 and which are easier to interpret. However, such details are beyond the scope of this paper.…”

Section: Xanes/elnes Spectramentioning

confidence: 99%

“…One of the main developments of the OLCAO method in recent years has been the ab initio calculation of XANES or ELNES edges using a supercell approach [41,42] that takes into account the core-hole effect. The supercell-OLCAO method can provide the theoretical spectrum at any atomic site thereby facilitating the interpretation of measured spectra.…”

Section: Xanes/elnes Spectramentioning

confidence: 99%

Structure and properties of the low-density phase ι-Al2O3from first principles

et al. 2011

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Of the various phases of transition alumina, iota-alumina (ι-Al 2 O 3 ) is the least well known. It is considered to be the end member of the mullite series in the limit of zero Si content. The structural details of ι-Al 2 O 3 are not available and its physical properties are totally unknown.Based on an appropriately modified structure of a high alumina content mullite phase close to the 9-1 mullite, we have successfully constructed a structural model for ι-Al 2 O 3 . The simulated x-ray diffraction (XRD) pattern of this model agrees well with a measured XRD pattern obtained from samples that claim to belong to ι-Al 2 O 3 . ι-Al 2 O 3 is a highly disordered ultra-low-density phase of alumina with a theoretical density of 2854 kg/m 3 . The calculated total energy per Al 2 O 3 is much higher than α-Al 2 O 3 and the other well-known disordered phase, γ-Al 2 O 3 .Using this theoretically constructed model, we have calculated the elastic, thermodynamic, electronic, and spectroscopic properties of ι-Al 2 O 3 and compared it with those of α-Al 2 O 3 and γ- only the weighted average of these spectra can be directly compared with the measured ones which are currently unavailable.

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Ab initiocalculation of the core-hole effect in the electron energy-loss near-edge structure

Cited by 146 publications

References 39 publications

Electronic structure of oxide fuels from experiment and first principles calculations

Electronic structure of oxide fuels from experiment and first principles calculations

Theoretical Investigation of Al K-edge X-ray Absorption Spectra of Al, AlN and Al<SUB>2</SUB>O<SUB>3</SUB>

Structure and properties of the low-density phase ι-Al2O3from first principles

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