Verification of a Distortion in the Microstructure of GaN Detected by EXAFS Using Ab Initio Density Functional Theory Calculations

Authors

N. Dimakis, The University of Texas Rio Grande Valley
Grant Bunker
M. Katsikini
E. C. Paloura

Document Type

Article

Publication Date

2001

Abstract

X-ray absorption fine structure (XAFS) measurements on a series of epitaxially grown GaN samples have shown a distortion in the microstructure of GaN. More specifically the central N atom is 4-fold coordinated but the four Ga atoms are not equidistant. It has been shown that 2.9 to 3.5 of them (depending on the growth conditions) are found in the expected from XRD distance of 1.94 A and the remaining are at a distance longer by approximately 15%. Second derivative calculation of the conformation energy using the Density Functional Theory (DFT) is used to investigate if the symmetric GaN cluster as given by XRD is the most energetically favorable configuration and if not which distorted structure corresponds to the most energetically favorable one. A very good agreement between DFT results and experimental XAFS spectra has been found. Generalization this technique to other dislocated clusters is also discussed.

Comments

© 2001 International Union of Crystallography. Original published version available at https://doi.org/10.1107/s0909049500019257

Recommended Citation

Dimakis, N., et al. “Verification of a Distortion in the Microstructure of GaN Detected by EXAFS Using Ab Initio Density Functional Theory Calculations.” Journal of Synchrotron Radiation, vol. 8, no. 2, 2, International Union of Crystallography, Mar. 2001, pp. 258–60, doi:10.1107/S0909049500019257.

First Page

258

Last Page

260

Publication Title

Journal of Synchrotron Radiation

DOI

10.1107/s0909049500019257