相关论文: Electronic stress tensor analysis of molecules in …
Information processing devices operating in the quantum mechanical regime strongly rely on the quantum coherence of charge carriers. Studies of electronic dephasing in conventional metallic and semiconductor systems have not only paved the…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…
The role of electronic correlations in Condensed Matter is at the heart of various important systems, like magnetic materials, superconductors, topological materials, optical lattices, etc. Electronic correlations are those which change the…
Delafossites represent natural heterostructures which can host rather different electronic characteristics in their constituting layers. The design of novel heterostructure architectures highlighting the competition between such varying…
This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band…
The electric double layer structure in an electrolyte close to a solid substrate near the three-phase contact line is approximated by considering the linearized Poisson-Boltzmann equation in a wedge geometry. The mathematical approach…
FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here we provide an overview on the current understanding of the electronic structure of FeSe, focusing in particular on its low energy…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
The electronic and thermoelectric properties of one to four monolayers of MoS$_{2}$, MoSe$_{2}$, WS$_{2}$, and WSe$_{2}$ are calculated. For few layer thicknesses,the near degeneracies of the conduction band $K$ and $\Sigma$ valleys and the…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
We prove that the stress tensor, tau^{ab}, of a molecular system with arbitrary, short-range interactions can be point-wisely expressed as the functional derivative of the partition function with respect to the local deformation tensor. In…
CdTe is II-VI semiconductor material with excellent characteristics and has demonstrated promising potential for application in the photovoltaic field. The electronic properties of Cd43Te28 with microporous structures have been investigated…
Metal-oxide surfaces act as both Br{\o}nsted acids and bases, which allows the exchange of protons with the electrolyte solution and generates either positive or negative proton charges depending on the environmental pH. These interfacial…
We show the existence of ultra-long-range giant dipole molecules formed by a neutral alkali ground state atom that is bound to the decentered electronic wave function of a giant dipole atom. The adiabatic potential surfaces emerging from…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
In-depth analysis of pulsed laser atom probe tomography (APT) data on the field evaporation of the III V semiconductor material GaSb reveals strong variations in charge states, relative abundances of different cluster ions, multiplicity of…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…