Related papers: Magnetoconductance of interacting electrons in qua…
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the…
In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
Based on classical density functional theory (DFT), we investigate the demixing phase transition of a two-dimensional, binary Heisenberg fluid mixture. The particles in the mixture are modeled as Gaussian soft spheres, where one component…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
We have studied the quantum oscillations of the conductance for arrays of connected mesoscopic metallic rings, in the presence of an external magnetic field. Several geometries have been considered: a linear array of rings connected with…
The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) - one of the main intrinsic properties of…
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…
Magnetic axis rotation (MAR) in ferromagnetic (FM) layers is crucial for strain-mediated converse magnetoelectric coupling. Employing the density functional theory (DFT), we computationally study the magnetic anisotropy of selected deformed…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We have studied the Fano effect in a few-electron quantum dot side-coupled to a quantum wire. The conductance of the wire, which shows an ordinal staircase-like quantization without the dot, is modified through the interference (the Fano…
The quantum interference corrections to the conductivity are calculated for an electron gas in asymmetric quantum wells in a magnetic field. The theory takes into account two different types of the spin splitting of the conduction band: the…
A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…
We have experimentally studied the renormalized effective mass m* and Dingle temperature T_D in two spin subbands with essentially different electron populations. Firstly, we found that the product (m*T_D) that determines damping of quantum…
We present a study of ground state energies and densities of quantum dots in a magnetic field, which takes into account correlation effects through the Current-density functional theory (CDFT). The method is first tested against exact…
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…
We investigate the transport properties of narrow quantum wires realized in disordered two-dimensional electron gases in the presence of k-linear Rashba and Dresselhaus spin-orbit interaction (SOI), and an applied in-plane magnetic field.…