Physical Review B · 2011 · 58 citations · 61 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsMaterials PhysicsSemiconductor MaterialsAb Initio MethodsApproximation MethodsDensity Functional TheoryElectronic Band StructureIii-v SemiconductorsSemiconductor PhysicsAb Initio CalculationsBand GapBand OffsetsConduction BandEffective MassEffective Mass ApproximationHybrid FunctionalValence Band
The presently unknown band offset in nonpolar cubic GaN/AlN superlattices is investigated by inter-sub-band and interband spectroscopies as well as ab initio calculations. On one hand, the conduction-band offset (CBO) has been determined from the comparison of the measured transition energies with model calculations within the effective mass approximation. On the other hand, the valence-band offset (VBO) and the CBO are accurately simulated by calculating many-body corrections within the $\mathit{GW}$ approximation on top of hybrid-functional density functional theory calculations. Thus, a CBO of $(1.4\ifmmode\pm\else\textpm\fi{}0.1) \mathrm{eV}$ and a VBO of $(0.5\ifmmode\pm\else\textpm\fi{}0.1) \mathrm{eV}$ is obtained as a result of both approaches.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17