Publication

Polarizability and dielectric constant in density-functional supercell calculations with discrete k-point samplings

Alfredo Pasquarello
2003
Journal Articles

Abstract

We address the dielectric constant (or the polarizability for an isolated system) as obtained in density-functional supercell calculations with a discrete k-point sampling. We compare a scheme based on conventional perturbational theory to one based on a discrete Berry phase, which can also be used for treating finite electric fields. We show, both analytically and numerically, that the difference between the dielectric constants in the two schemes converges as 1/L-2, L being the supercell size. Applications to the water molecule and bulk silicon illustrate this behavior. In both cases, the conventional perturbational scheme is found to converge faster with L than the discrete Berry-phase scheme.

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https://infoscience.epfl.ch/entities/publication/b5a7328d-7554-4ff1-bc91-7cfae8e3ad79

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Alfredo Pasquarello
2003
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/b5a7328d-7554-4ff1-bc91-7cfae8e3ad79

About this result

Related concepts (32)

Dielectric

In electromagnetism, a dielectric (or dielectric medium) is an electrical insulator that can be polarised by an applied electric field. When a dielectric material is placed in an electric field, electric charges do not flow through the material as they do in an electrical conductor, because they have no loosely bound, or free, electrons that may drift through the material, but instead they shift, only slightly, from their average equilibrium positions, causing dielectric polarisation.

Low-κ dielectric

In semiconductor manufacturing, a low-κ is a material with a small relative dielectric constant (κ, kappa) relative to silicon dioxide. Low-κ dielectric material implementation is one of several strategies used to allow continued scaling of microelectronic devices, colloquially referred to as extending Moore's law. In digital circuits, insulating dielectrics separate the conducting parts (wire interconnects and transistors) from one another.

High-κ dielectric

In the semiconductor industry, the term high-κ dielectric refers to a material with a high dielectric constant (κ, kappa), as compared to silicon dioxide. High-κ dielectrics are used in semiconductor manufacturing processes where they are usually used to replace a silicon dioxide gate dielectric or another dielectric layer of a device. The implementation of high-κ gate dielectrics is one of several strategies developed to allow further miniaturization of microelectronic components, colloquially referred to as extending Moore's Law.

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Polarizability and dielectric constant in density-functional supercell calculations with discrete k-point samplings

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