[ital Ab] [ital initio] calculation of band structure, x-ray emission, quantum yield, and electron-energy-loss spectra of hexagonal boron nitride

Journal Article · Tue Jun 01 04:00:00 EDT 1993 · Journal of Applied Physics; (United States)

DOI:https://doi.org/10.1063/1.353983· OSTI ID:6519837

Ma, H; Lin, S H; Carpenter, R W; Rice, P; Sankey, O F ^[1]

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1. Center for Solid State Science, Arizona State University, Tempe, Arizona 85287-1704 (United States)

The band structure of hexagonal boron nitride (BN) has been calculated using an [ital ab] [ital initio] linear combination of pseudoatomic-orbitals method. The calculated band structure confirms a previous finding that this material is an indirect band-gap insulator and has two empty interlayer bands. Projected densities of states are compared with the experimental x-ray emission spectra of B and N [ital K] edges and the agreement is good. This good agreement between the present ground-state calculation and the experimental x-ray emission spectra supports our previous finding that there should be very little valence electron relaxation effect on x-ray emission spectra. A real-space Green's function technique and the [ital Z]+1 approximation have been used to calculate the exciton spectra of B and N [ital K] edges. The first peak at 192 eV in B [ital K] edge is found to be a bound exciton with a binding energy of 1.7[plus minus]0.4 eV. Only resonance is found for the N [ital K] edge. The calculated exciton spectra agree very well with the experimental quantum-yield and electron-energy-loss spectra.

• DOE Contract Number: FG02-87ER45305
• OSTI ID: 6519837
• Journal Information: Journal of Applied Physics; (United States), Journal Name: Journal of Applied Physics; (United States) Vol. 73:11; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
661100 -- Classical & Quantum Mechanics-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BORON COMPOUNDS
BORON NITRIDES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
EMISSION SPECTRA
ENERGY GAP
ENERGY-LOSS SPECTROSCOPY
EXCITONS
FUNCTIONS
GREEN FUNCTION
HEXAGONAL LATTICES
NITRIDES
NITROGEN COMPOUNDS
PNICTIDES
QUASI PARTICLES
SPECTRA
SPECTROSCOPY
X-RAY SPECTRA