In this work, we employ first-principle calculations to predict the structural and electronic properties of InN nanowires comparing the results obtained at the local-density approximation (LDA) and at the LDA+U level. Our study suggests that in the case of wurtzite InN it is important to apply an on-site Hubbard correction to both the indium d states and the nitrogen p states in order to recover the correct energy level symmetry and ordering at the point of the Brillouin zone and obtain a reliable description of InN band structure. We apply the methodology to predict the electronic properties of InN nanowires and find that LDA and LDA+U results are in qualitative agreement both in terms of confinement and surface-passivant effects.
Importance of on-site corrections to the electronic and structural properties of InN in crystalline solid, nonpolar surface, and nanowire forms
Catellani A;
2010
Abstract
In this work, we employ first-principle calculations to predict the structural and electronic properties of InN nanowires comparing the results obtained at the local-density approximation (LDA) and at the LDA+U level. Our study suggests that in the case of wurtzite InN it is important to apply an on-site Hubbard correction to both the indium d states and the nitrogen p states in order to recover the correct energy level symmetry and ordering at the point of the Brillouin zone and obtain a reliable description of InN band structure. We apply the methodology to predict the electronic properties of InN nanowires and find that LDA and LDA+U results are in qualitative agreement both in terms of confinement and surface-passivant effects.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
