Analysis of X-ray absorption spectra of the K andL2,3edges of GaN within the FP-LAPW method
| Autor: | Edgardo V. Bonzi, Gabriela B. Grad |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Radiation
Materials science Absorption spectroscopy Ab initio X-ray Gallium nitride 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology computer.software_genre 01 natural sciences Molecular physics XANES Spectral line chemistry.chemical_compound chemistry Ab initio quantum chemistry methods 0103 physical sciences Data mining 010306 general physics 0210 nano-technology computer |
| Zdroj: | Applied Radiation and Isotopes. 110:244-250 |
| ISSN: | 0969-8043 |
| DOI: | 10.1016/j.apradiso.2016.02.001 |
| Popis: | Gallium nitride, GaN, is a semiconductor material with several technological applications. In this work we obtain ab initio XANES spectra using FP-LAPW method within the DFT formalism using different potentials (LDA, PBE and TB-mBJ) in order to study the electronic properties of the system. The spectra calculated using the effect of the fractional core hole were compared with experimental data obtaining a very good agreement. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect