Effect of anharmonicity of the strain energy on band offsets in   semiconductor nanostructures
  Anharmonicity of the inter-atomic potential is taken into account for the quantitative simulation of the conduction and valence band offsets for highly-strained semiconductor heterostructures. The anharmonicity leads to a weaker compressive hydrostatic strain than that obtained with the commonly used quasi-harmonic approximation of the Keating model. Inclusion of the anharmonicity in the simulation of strained InAs/GaAs nanostructures results in an improvement of the electron band offset computed on an atomistic level by up to 100 meV compared to experiment. 
Olga L. Lazarenkova, Paul von Allmen, Fabiano Oyafuso, Seungwon Lee,   Gerhard Klimeck