First-principles calculations of ELNES and XANES of selected wide-gap materials

Dependence on crystal structure and orientation

Teruyasu Mizoguchi, Isao Tanaka, Satoru Yoshioka, Masahiro Kunisu, Tomoyuki Yamamoto, W. Y. Ching

Research output: Contribution to journalArticle

144 Citations (Scopus)

Abstract

Theoretical calculations of electron energy-loss near-edge structure (ELNES) and x-ray absorption near-edge structure (XANES) of selected wide-gap materials including TiO2, AlN, GaN, InN, ZnO, and their polymorphs are performed using a first-principles method. Calculations of 39 K and L 3(L2,3) edges are made using large supercells containing 72 to 128 atoms. A core hole is included in the final state, and the matrix elements of the electric dipole transition between the ground state and the final state are computed. Structures of some metastable crystals are optimized by a plane-wave basis pseudopotential method. Spectral differences in ELNES and XANES among polymorphs are quantitatively reproduced in this way. The origin of the spectral differences is pursued from the viewpoint of chemical bondings. Crystallographic orientation dependence of ELNES and XANES is also examined both by experiment and theory. The dependence is found to be much larger in K edges than that in L3(L2,3) edges.

Original languageEnglish
Article number045103
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number4
DOIs
Publication statusPublished - Jul 1 2004

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x ray absorption
Crystal orientation
Energy dissipation
energy dissipation
Crystal structure
Polymorphism
X rays
crystal structure
Electron transitions
Ground state
Atoms
Crystals
Electrons
Experiments
electric dipoles
pseudopotentials
plane waves
electron energy
ground state
matrices

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

First-principles calculations of ELNES and XANES of selected wide-gap materials : Dependence on crystal structure and orientation. / Mizoguchi, Teruyasu; Tanaka, Isao; Yoshioka, Satoru; Kunisu, Masahiro; Yamamoto, Tomoyuki; Ching, W. Y.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 70, No. 4, 045103, 01.07.2004.

Research output: Contribution to journalArticle

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