Infrared and Raman spectra of disordered materials from first principles
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Disordered oxides, such as vitreous silica (v-SiO2) and vitreous germania, (v-GeO2) and chalcogenide glasses, such as vitreous germanium diselenide (v-GeSe2) are currently key materials in many technological fields, ranging from Si-based microelectronic to ...
This work includes the fabrication of plasmonic nanostructures as well as the investigation of their optical properties in the near-field and in the farfield. As expressed in the title of this thesis the focus lies in the subwavelength confinement and enha ...
We propose a bacterial detection scheme which uses no biochemical markers and can be applied in a Point-of-Care setting. The detection scheme aligns asymmetric bacteria with an electric field and detects the optical scattering. ...
We introduce a scheme for the calculation of nonresonant hyper-Raman spectra of vitreous materials within a density-functional formulation. Hyper-Raman tensors are obtained through the application of finite electric fields and explicitly account for the no ...
The compound BaCuSi2O6 is a quantum magnet with antiferromagnetic dimers of S=1/2 moments on a quasi-2D square lattice. We have investigated its spin dynamics by inelastic neutron scattering experiments on single crystals with an energy resolution consider ...
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 ...
Using a density-functional approach, we calculate the principal vibrational spectra of vitreous SiO2 and vitreous GeO2 and discuss their analogies and differences. For both glasses, we generate model structures consisting of a random network of corner-shar ...
Using a density-functional scheme, we study the structural and vibrational properties of vitreous germanium diselenide (v-GeSe2). Through the use of classical and first-principles molecular-dynamics methods, we generate a set of structural models showing a ...
We propose a bacterial detection scheme which uses no biochemical markers and can be applied in a Point-of-Care setting. The detection scheme aligns asymmetric bacteria with an electric field and detects the optical scattering. ...
We discuss computationally efficient ways of accounting for the impact of uncertainty, e. g., lack of detailed knowledge about sources, materials, shapes, etc., in computational time-domain electromagnetics. In contrast to classic statistical Monte Carlo-b ...