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

*この研究の対応する著者

研究成果: Article査読

5 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2023-2025
ページ数3
ジャーナルMaterials Transactions
45
7
DOI
出版ステータスPublished - 2004 7月
外部発表はい

ASJC Scopus subject areas

  • 材料科学一般
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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