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

Teruyasu Mizoguchi, Tomoyuki Yamamoto, Takeo Suga, Masahiro Kunisu, Isao Tanaka, Hirohiko Adachi

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

First principles calculations of L3 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 1,3 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.

Original languageEnglish
Pages (from-to)2023-2025
Number of pages3
JournalMaterials Transactions
Volume45
Issue number7
Publication statusPublished - 2004 Jul
Externally publishedYes

Fingerprint

X ray absorption
Polymorphism
Zinc
Energy dissipation
energy dissipation
electron energy
Electrons
zinc
photoabsorption
wurtzite
absorption cross sections
x rays
Atoms
orbitals
atoms

Keywords

  • Electron energy loss near edge structures (ELNES)
  • First principles calculation
  • GaN
  • InN
  • X-ray absorption near edge structures (XANES)

ASJC Scopus subject areas

  • Materials Science(all)
  • Metals and Alloys

Cite this

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. / Mizoguchi, Teruyasu; Yamamoto, Tomoyuki; Suga, Takeo; Kunisu, Masahiro; Tanaka, Isao; Adachi, Hirohiko.

In: Materials Transactions, Vol. 45, No. 7, 07.2004, p. 2023-2025.

Research output: Contribution to journalArticle

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AU - Yamamoto, Tomoyuki

AU - Suga, Takeo

AU - Kunisu, Masahiro

AU - Tanaka, Isao

AU - Adachi, Hirohiko

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