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We develop a theory for investigating atomic-scale dielectric permittivity profiles across interfaces between insulators. A local susceptibility chi(x;omega) is introduced to describe variations of the dielectric response over length scales of the order of ...
Undoped fluoride glass slides have been exposed to pulsed 193-nm ultraviolet (UV) irradiation. Their absorption changes have been measured to evaluate UV-induced index changes using Kramers-Kronig relation. A layer-peeling polishing technique was applied t ...
We introduce a density-functional perturbational scheme based on ultrasoft pseudopotentials for calculating dielectric tensors of periodic systems. We obtain a variational functional for the second-order derivative of the energy with respect to an electric ...
A theoretical study on the effect of spontaneous polarization screening on the dielectric response of ferroelectric films with 180 degrees domains going through the film thickness (through-domains) is presented. It has been shown by several researchers tha ...
We study the infrared properties of the Si-SiO2 interface within a first-principles approach. In order to provide an atomic-scale description of the dielectric permittivity (both high-frequency and static) and of the infrared absorption at the interface, w ...
We investigate the equivalent oxide thickness of a thin oxide interlayer in gate insulator stacks on silicon. Through the use of a first-principles approach, we map the profile of the local permittivity across two interface models showing different suboxid ...
Using density-functional theory, we investigate the structural, vibrational, and dielectric properties of Hf and Zr oxides and silicates which have drawn considerable attention as alternative high-kappa materials. For the silicates, we consider hafnon HfSi ...
We study the dielectric susceptibility of liquid hydrogen chloride at a temperature of 313 K using ab initio molecular dynamics evolving, in a homogeneous electric field. For an evolution in absence of electric field, the calculated neutron structure facto ...
In ferroelectric materials, domain wall displacement plays a key role in the dielectric properties measured with respect to the driving field amplitude and frequency. The low to medium field dielectric response in many ferroic systems can be often describe ...
The lead magnesium niobate [Pb(Mg1/3Nb2/3)O-3 or PMN], and its solid solutions with lead titanate (PbTiO3 or PT), are of great interest because of their high electromechanical properties. At large PMN content, these materials exhibit relaxor characteristic ...