PUMA
Istituto dei materiali per l'elettronica ed il magnetismo     
Terentjevs A., Catellani A., Prendergast D., Cicero G. Importance of on-site corrections to the electronic and structural properties of InN in crystalline solid, nonpolar surface, and nanowire forms. In: Physical Review B, vol. 82 (16) article n. 165307. American Physical Society, 2010.
 
 
Abstract
(English)
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 Γ 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.
DOI: 10.1103/PhysRevB.82.165307
Subject 81.07.Gf
81.05.Ea
71.15.Mb


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