Ab initio molecular orbital calculations are performed on the guanidmium ion using the STO-3G and 4-3 1G basis sets. Values for the single. double, and tripte rigid barriers of rotation, aiong with values for the geometry optimized single barrier of rotation are obtained. In addition, molecular orbi
Schottky Barrier Height in GaN/Al Junctions: an ab-initio Study
โ Scribed by Picozzi, S. ;Continenza, A. ;Massidda, S. ;Freeman, A.J.
- Publisher
- John Wiley and Sons
- Year
- 2002
- Tongue
- English
- Weight
- 109 KB
- Volume
- 190
- Category
- Article
- ISSN
- 0031-8965
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โฆ Synopsis
We performed ab-initio full-potential linearized augmented plane wave (FLAPW) calculations for [0001]-wurtzite and [111]-zincblende GaN/Al junctions, focusing on the Schottky barrier height. We propose a procedure to evaluate the potential discontinuity in the presence of electric fields, showing that their effect is relatively small (a few tenths of an eV). These calculations assess the rectifying behaviour of the GaN/Al contact, in agreement with experimental values for the barrier.
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