One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions
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The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...
In this thesis, we unveil a third design path to manipulate elastic waves within architected media, distinct from the traditional phononic crystal and locally-resonant metamaterial concepts. The core innovation lies in the concept of nonlocal resonances, d ...
A Phase-contrast imaging (PCI) diagnostic provides measurements of line-integrated electron density fluctuations. Localisation along the laser beam path can be achieved with a spatial filter that selects the wave-vector directions of the fluctuations contr ...
In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...
Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...
Two-dimensional dopant layers (δ-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and confinement thicknesses for 2DELs ...
We report on deep-to-near-UV transient absorption spectra of core-shell Au/SiO2 and Au/TiO2 nanoparticles (NPs) excited at the surface plasmon resonance of the Au core, and of UV-excited bare anatase TiO2 NPs. The bleaching of the first excitonic transitio ...
Black phosphorus (BP) stands out among two-dimensional(2D) semiconductorsbecause of its high mobility and thickness dependent direct band gap.However, the quasiparticle band structure of ultrathin BP has remainedinaccessible to experiment thus far. Here we ...