Related papers: Redox chemistry meets semiconductor defect physics
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
The mechanism of backbending is semi-phenomenologically investigated based on the hybridization of two rotational bands. These bands are defined by treating a model Hamiltonian describing two interacting subsystems: a set of particles…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
This study deals with cubic crystals where the contents of the simple cubic unit cells are close to n$\times$n$\times$n-bcc sublattices ($n$ = 2: diamond- and zinc-blende type, $n$ = 3: $\gamma$-brasses). First-principle results on the…
The Haldane model on the honeycomb lattice is a paradigmatic example of a Hamiltonian featuring topologically distinct phases of matter. It describes a mechanism through which a quantum Hall effect can appear as an intrinsic property of a…
Metal-insulator transition accompanied by charge-ordering has been widely investigated in quasi-one-dimensional conductors, including in particular organic charge-transfer solids. Among such materials the 1/4-filled band charge-transfer…
We consider an Anderson lattice model with a spin 1/2 degenerated conduction electron band and localized ionic CEF-levels, classified according to the irreducible representation of the point group of the lattice. We present the…
We investigate the transport characteristics of a redox system weakly coupled to leads in the Coulomb blockade regime. The redox system comprises a donor and acceptor separated by an insulating bridge in a solution. It is modeled by a…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Blending of semiconductors for controlling the energy levels (band structure engineering) is an important technique, in particular, for optoelectronic applications. The underlying physics is the delocalized Bloch states, which average over…
Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream of theoretical electrochemists and…
Micro and nanostructured electrodes form an integral part of a wide variety of electrochemical systems for biomolecule detection, batteries, solar cells, scanning electrochemical microscopy, etc. Given the complexity of the electrode…
We study the half-filled Haldane-Holstein model, where a paradigmatic Chern insulator is coupled to fully dynamical phonons, and provide an unbiased characterization of how retarded electron-phonon interactions destabilize Chern topology.…
The Haldane-Hubbard model is a prime example of the combined effects of band topology and electronic interaction. We revisit its spinful phase diagram at half-filling as a consensus on the presence of SU($2$) symmetry is currently lacking.…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
Rechargeable batteries that incorporate shaped three-dimensional electrodes have been shown to have increased power and energy densities for a given footprint area when compared to a conventional geometry, i.e., a planar cathode and anode…
Supercells are often used in ab initio calculations to model compound alloys, surfaces and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates…
The thesis examines the topics of disorder and electron-electron interactions in three distinct quantum systems. Firstly, the Anderson transition is studied for the BCC and FCC lattices. We obtain high precision results for the critical…