6533b825fe1ef96bd1282712
RESEARCH PRODUCT
Ab initio calculation of wurtzite‐type GaN nanowires
Andris GulansAndris GulansI. Talesubject
CrystallographyMaterials scienceCondensed matter physicsAb initio quantum chemistry methodsNanowireAb initioDangling bondModulusDensity functional theoryCondensed Matter PhysicsSofteningWurtzite crystal structuredescription
Ab initio calculations of wurtzite-type GaN nanowires have been performed using density functional theory. Different shapes of nanowires of with similar diameters of around 2 nm have been considered to determine the stability of the structures. The quantitative similarities in the local properties obtained and dangling bond energies of nanowires and bulk surfaces have lead to a simple model model for a calculation of effective Young's modulus of nanowires of arbitrary diameters and shapes. The size dependence of the Young's modulus reveals a softening of GaN nanowires with the decrease of the diameter. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-03-01 | physica status solidi c |