Hyper-Raman spectrum of vitreous silica from first principles
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The change in permittivity of bismuth zinc niobate (BZN) films with the cubic pyrochlore structure under an applied electric field was measured as a function of temperature. Dielectric measurements were performed using parallel-plate capacitor structures w ...
Models of amorphous (HfO2)x(SiO2)(1), for varying hafnium, content x are generated by ab initio molecular dynamics. The structural properties are analyzed in terms of pair distribution functions from which typical bond lengths and coordination numbers are ...
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 ...
We present a novel approach that allows us to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric-enthalpy functional, where the coupling with the field is expres ...
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 ...
We report on a first-principles investigation of the structural and vibrational properties of vitreous germania (v-GeO2). Our work focuses on a periodic model structure of 168 atoms, but three smaller models are also studied for comparison. We first carry ...
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 describe a scheme for calculating the infrared and Raman spectra of large model structures from first principles. Our scheme is based on the application of a finite electric field in density functional calculations with periodic boundary conditions. Cou ...
Off-axis electron holography has been used to measure the built-in potential profile across an Al0.85In0.15N/AlN/GaN high electron mobility transistor heterostructure. Profile measurements indicated a polarization-induced electric field of 6.9 MV/cm within ...
In continuation of recent work on the dielec. response of imidazolium-based ionic liqs. (ILs) (J. Phys. Chem. B, 2006, 110, 12682), the authors report on the effect of cation variation on the frequency-dependent dielec. permittivity up to 20 GHz of ionic l ...