Related papers: Non-local correlation effects due to virtual spin-…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
We report a density functional study of the electronic structure and magnetism of Y2Ni7. The results show itinerant magnetism very similar to that in the weak itinerant ferromagnet Ni3Al. The electropositive Y atoms in Y2Ni7 serves to…
We clarify the macroscopic symmetry and microscopic model-parameter conditions for emergence of spin-split electronic band structure in collinear antiferromagnets without atomic spin-orbit coupling. By using the microscopic multipole…
We investigate magnetic polarons in two-dimensional strongly correlated electron systems, where conduction electrons interact with antiferromagnetically interacting localized spins. Starting from a basic model, we derive a simplified model…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
When ions move through solids, they interact with the solid's constituent atoms and cause them to vibrate around their equilibrium points. This vibration, in turn, modifies the potential landscape through which the mobile ions travel.…
Mesoscopic fluctuations and correlations of the local density of states are studied near metal-insulator transitions in disordered interacting electronic systems. We show that the multifractal behavior of the local density of states…
We investigate noncollinear effects in antiferromagnetically coupled clusters using the general, rotationally invariant form of local spin-density theory. The coupling to the electronic degrees of freedom is treated with relativistic…
We analytically solve the {\it Non-Markovian} single electron spin dynamics due to hyperfine interaction with surrounding nuclei in a quantum dot. We use the equation-of-motion method assisted with a large field expansion, and find that…
The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…
Recent experimental advances in ultrafast science put different processes occurring on the electronic timescale below a few femtoseconds in focus. In the present theoretical work, we demonstrate how the transformation and propagation of the…
A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…
We measure electron tunneling via discrete energy levels in ferromagnetic cobalt particles less than 4 nm in diameter, using non-magnetic electrodes. Due to magnetic anisotropy, the energy of each tunneling resonance shifts as an applied…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
Magnetic anisotropy phenomena in bimetallic antiferromagnets Mn$_2$Au and MnIr are studied by first-principles density functional theory calculations. We find strong and lattice-parameter dependent magnetic anisotropies of the ground state…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…
We apply a recently proposed path-integral approach to non-local bosonization to a Thirring-like system modeling non-relativistic massless particles interacting with localized fermionic impurities. We consider forward scattering processes…