Theoretical prediction of ELNES/XANES and chemical bondings of AlN polytypes

Mizoguchi, Teruyasu; Tanaka, Isao; Kunisu, Masahiro; Yoshiya, Masato; Adachi, Hirohiko; Ching, W. Y.

doi:10.1016/s0968-4328(03)00035-0

Cited by 45 publications

(45 citation statements)

References 11 publications

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“…A detailed first-principles analysis of AlN using the OLCAO method was reported, 16) which gave a quantitative reproduction of the experimental fine structure. Both the OLCAO and WIEN2k codes are based on the all-electron first-principles methods.…”

Section: Ev (áE=e ¼ þ0:3%)mentioning

confidence: 99%

“…Mention was made in that report of a striking core-hole effect on the theoretical estimation of the XANES/ELNES spectra. 16) The fine structure of Al 2 O 3 has also been obtained experimentally [18][19][20] and theoretically explained by using the multiplescattering method. However, to the best of our knowledge, these materials have not been examined systematically using the same calculation method to investigate the experimental chemical shifts and differences in spectral fine structures.…”

Section: Introductionmentioning

confidence: 98%

“…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%

“…It was reported that differences in the spectral fine structures were observed between TEY and TFY, but no theoretical interpretation was presented. 17) Experimental XANES spectra of AlN were reported, 16) and the experimental fine structure was quantitatively explained by using the OLCAO method. Mention was made in that report of a striking core-hole effect on the theoretical estimation of the XANES/ELNES spectra.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Ev (áE=e ¼ þ0:3%)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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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“…9) We have emphasized that polymorphs are good models to find such relationships, because the same set of atoms is arranged with different crystal structures. The spectral differences among polymorphs have been successfully ascribed to the difference of electronic structures that is caused by the structural difference.…”

Section: Introductionmentioning

confidence: 99%

First-principles Calculation of L3 X-ray Absorption Near Edge Structures (XANES) and Electron Energy Loss Near Edge Structures (ELNES) of GaN and InN Polymorphs

et al. 2004

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First principles calculations of L 3 XANES/ELNES of GaN and InN with both wurtzite and zinc-blende structures have been made using OLCAO (orthogonalized linear combinations of atomic orbitals) method. Supercells with more than 100 atoms were employed. A core-hole was rigorously included in the calculation, and the photo absorption cross section (PACS) between the initial and final states was computed. Quantitative reproduction of experimental spectrum that is available in literature can be found when the PACS was computed. Although spectral shapes of two phases look similar, characteristic differences are predicted to appear at the first peak of the L 3 XANES/ELNES. The first peak is notably broader in the zinc-blende phases. The origin of the broadness is analyzed using partial density of unoccupied states (PDOS) and Mulliken charge. We then conclude that the broadness can be related to greater covalency of the zinc-blende phase as compared to the wurtzite phase.

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Ab initiocalculation of ELNES/XANES of BeO polymorphs

Gao

2010

phys. stat. sol. (b)

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Phone: þ86 21 6564 3259, Fax: þ86 21 6564 3259 ELNES/XANES of BeO polymorphs were calculated using a plane wave pseudopotential method including the core-hole effects. A projector augmented wave method was employed to reconstruct the all-electron matrix elements. Calculated spectra of beryllium and oxygen K-edges were compared for BeO with wurtzite, zinc-blende and rocksalt structures. Characteristic features that can be used to spectroscopically characterize the different polymorphs have been provided from our theoretical analysis.

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Theoretical prediction of ELNES/XANES and chemical bondings of AlN polytypes

Cited by 45 publications

References 11 publications

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

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

First-principles Calculation of L<SUB>3</SUB> X-ray Absorption Near Edge Structures (XANES) and Electron Energy Loss Near Edge Structures (ELNES) of GaN and InN Polymorphs

Ab initiocalculation of ELNES/XANES of BeO polymorphs

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