Related papers: Electron localization : band-by-band decomposition…
The electron localization in the dissociation of the asymmetric charged molecular ion HeH$^{2+}$ exposed to an intense few-cycle laser pulse is studied by solving numerically the 3D time-dependent Schr\"odinger equation. By varying the…
The realization that electron localization in disordered systems (Anderson localization) is ultimately a wave phenomenon has led to the suggestion that photons could be similarly localized by disorder. This conjecture attracted wide…
Study of the dephasing in electronic systems is not only important for probing the nature of their ground states, but also crucial to harnessing the quantum coherence for information processing. In contrast to well-studied conventional…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxides, PO$_x$ with various oxygen concentrations $x$…
Small polarons remain a significant bottleneck in the realization of efficient devices using transition metal oxides. Routes to engineer small polaron coupling to electronic states and lattice modes to control carrier localization remain…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
We carefully revisit the electron-boson scattering problem, going beyond popular semi-classical treatments. By providing numerically exact results valid at finite temperatures, we demonstrate the existence of a regime of electron-boson…
Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula is widely used to evaluate the electrical and thermal…
Domain wall morphologies in ferroelectrics are believed to be largely shaped by electrostatic forces. Here, we show that for conducting domain walls, the morphology also depends on the details of the charge-carrier band structure. For…
In this thesis we present a new formalism to study linear and non-linear response in extended systems. Our approach is based on real-time solution of an effective Schr\"odinger equation. The coupling between electrons and external field is…
The 2-- to 1--dimensional crossover of the localisation length of electrons confined to a disordered quantum wire of finite width $L_y$ is studied in a model of electrons moving in the potential of uncorrelated impurities. An analytical…
Through a combination of thin film growth, hard X-ray photoelectron spectroscopy (HAXPES), scanning transmission electron microscopy/electron energy loss spectroscopy (STEM/EELS), magneto-transport measurements, and transport modeling, we…
Electrical conductivity of one-dimensional (1d) disordered solids decays exponentially with their length, which is a celebrated manifestation of the localization phenomenon. Here, we study the modifications of localized conductivity induced…
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…
Ultrafast electron delocalization induced by a fs laser pulse is a well-known process and is the initial step for important applications such as fragmentation of molecules or laser ablation in solids. It is well understood that an intense…
By using pseudopotential method with local spin density functional approximation, the electronic band structures of Na$_{x}$CoO$_{2}$ are calculated for $x=0.25$, 0.5, 0.75, and $x=1$ in the presence of the structure relaxations. As…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
We investigate the localization properties of independent electrons in a periodic background, possibly including a periodic magnetic field, as e.g. in Chern insulators and in Quantum Hall systems. Since, generically, the spectrum of the…