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arXiv · 1309.6446

LDA+U and tight-binding electronic structure of InN nanowires

A. Molina-Sánchez·A. García-Cristóbal·A. Cantarero·A. Terentjevs·G. Cicero
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Abstract

In this paper we employ a combined {\it ab initio} and tight-binding approach to obtain the electronic and optical properties of hydrogenated InN nanowires. We first discuss InN band structure for the wurtzite structure calculated at the LDA+U level and use this information to extract the parameters needed for an empirical tight-binging implementation. These parameters are then employed to calculate the electronic and optical properties of InN nanowires in a diameter range that would not be affordable by {\it ab initio} techniques. The reliability of the large nanowires results is assessed by explicitly comparing the electronic structure of a small diameter wire studied both at LDA+U and tight-binding level.

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A. Molina-Sánchez, A. García-Cristóbal, A. Cantarero, A. Terentjevs, G. Cicero. 2013-09-25. LDA+U and tight-binding electronic structure of InN nanowires. https://doi.org/10.1103/physrevb.82.165324

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