3 research outputs found
First principles study of strain/electronic interplay in ZnO; Stress and temperature dependence of the piezoelectric constants
We present a first-principles study of the relationship between stress,
temperature and electronic properties in piezoelectric ZnO. Our method is a
plane wave pseudopotential implementation of density functional theory and
density functional linear response within the local density approximation. We
observe marked changes in the piezoelectric and dielectric constants when the
material is distorted. This stress dependence is the result of strong, bond
length dependent, hybridization between the O and Zn electrons. Our
results indicate that fine tuning of the piezoelectric properties for specific
device applications can be achieved by control of the ZnO lattice constant, for
example by epitaxial growth on an appropriate substrate.Comment: accepted for publication in Phys. Rev.