Electronic structure of GaN and Ga investigated by soft x-ray spectroscopy and first-principles methods
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, 085125- p.Article in journal (Refereed) Published
The electronic structure and chemical bonding of wurtzite-GaN investigated by N 1s soft x-ray absorption spectroscopy and N K, Ga M1, and Ga M2,3 emission spectroscopy is compared to that of pure Ga. The measurements are interpreted by calculated spectra using first-principles density-functional theory (DFT) including dipole transition matrix elements and additional on-site Coulomb interaction (WC-GGA+U). The Ga 4p-N 2p and Ga 4s-N 2p hybridization and chemical bond regions are identified at the top of the valence band between −1.0 and −2.0 and further down between −5.5 and −6.5 eV, respectively. In addition, N 2s-N 2p-Ga 4s and N 2s-N 2p-Ga 3d hybridization regions occur at the bottom of the valence band between −13 and −15 eV, and between −17.0 and −18.0 eV, respectively. A bandlike satellite feature is also found around −10 eV in the Ga M1 and Ga M2,3 emission from GaN, but is absent in pure Ga and the calculated ground-state spectra. The difference between the identified spectroscopic features of GaN and Ga are discussed in relation to the various hybridization regions calculated within band-structure methods.
Place, publisher, year, edition, pages
2010. Vol. 81, 085125- p.
National CategoryNatural Sciences
IdentifiersURN: urn:nbn:se:liu:diva-54428DOI: 10.1103/PhysRevB.81.085125ISI: 000275053300052OAI: oai:DiVA.org:liu-54428DiVA: diva2:303719
Original Publication: Martin Magnuson, Maurizio Mattesini, Carina Höglund, Jens Birch and Lars Hultman, Electronic structure of GaN and Ga investigated by soft x-ray spectroscopy and first-principles methods, 2010, Physical Review B. Condensed Matter and Materials Physics, (81), 085125. http://dx.doi.org/10.1103/PhysRevB.81.085125 Copyright: American Physical Society http://www.aps.org/2010-03-152010-03-152013-10-02