Amorphous hafnium silicates: structural, electronic and dielectric properties
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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 discuss various decomposition schemes for analysing the dielectric constants of Zr silicates in terms of local properties. Such schemes serve the purpose of predicting the dielectric constants of amorphous alloys, when their system size precludes the po ...
We review the structural, electronic and dielectric properties of atomistic models of the Si(100)-SiO2 interface, which have been purposely designed in order to match a large variety of atomic-scale experimental data. After describing the generation proced ...
We use the intense, 5-ns-long, excitation pulses provided by the fourth harmonic of a neodymium-doped yttrium aluminum garnet (Nd:YAG) laser to induce a strong high-energy shift of the photoluminescence of a 7.8-nm-wide GaN/Al0.15Ga0.85N single quantum wel ...
Electrostatically driven MEMS devices commonly operate with electric fields as high at 108 V/m applied across the dielectric between electrodes. Even with the best mechanical design, the electrical design of these devices has a large impact both on perform ...
Institute of Electrical and Electronics Engineers2004
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 introduce a variational total-energy functional to treat finite homogeneous electric fields with periodic boundary conditions and show that this functional can be implemented within a Car-Parrinello molecular dynamics scheme. The Coupling to an electric ...
We study the electronic structure and the dielectric permittivity of ultrathin oxide layers on Si(I 00) substrates. By considering two different Si(l 00)-SiO2 interface models, we first show that the electronic structure in the interfacial oxide differs fr ...
Homogeneous electric fields are treated within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the meth ...
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 ...
