A recently developed theory of atomic-scale local dielectric permittivity has been used to determine the position dependent optical and static dielectric permittivity profiles of a few nanoscale HfO2 and Si–HfO2 heterojunction slabs. The dielectric constants at the interior regions of each component recovered their respective bulk values. Enhancement of the dielectric constant at the free surfaces and its variations at the Si–HfO2 interface could be correlated to the corresponding surface and interfacial chemistry.

Topics
Density functional theory, Local density approximations, Mulliken charges, First-principle calculations, Heterostructures, Electrostatics, Thermodynamics, Crystallographic defects, Crystal lattices, Dielectric properties
© 2007 American Institute of Physics.
2007
American Institute of Physics
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