Related Experiment Video
Updated: May 30, 2026

Probing and Mapping Electrode Surfaces in Solid Oxide Fuel Cells
Published on: September 20, 2012
First-principles calculation of oxygen K-electron energy loss near edge structure of HfO(2)
T Mizoguchi1, M Saitoh, Y Ikuhara
1Institute of Engineering Innovation, The University of Tokyo, 2-11-16, Yayoi, Bunkyo, Tokyo 113-8656, Japan.
Abstract:
Oxygen K-electron energy loss near edge structures (ELNES) of monoclinic, tetragonal, and cubic HfO(2) were calculated by the first-principles full-potential augmented plane wave plus local orbitals (APW+lo) method. By considering the relativistic effect as well as the core-hole effect in the calculation, the experimental oxygen K ELNES was successfully reproduced. The first, second, third, and fourth peaks originate from oxygen p components hybridized with Hf d-e(g), d-t(2g), s, and p components, respectively. It was found that the spectral differences among the polymorphs are mainly caused by the local structure of the Hf in the crystal.
Related Concept Videos
Electronic Structure of Atoms
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers: n, l, ml, and...
Hess's Law
Electron Orbital Model
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
π Electron Effects on Chemical Shift: Overview
Molecular Orbital Theory II
The Bohr Model

