Related papers: Uncovering Electronic Exchange Behavior: Exploring…
For two prototype systems, we calculate the exact exchange-correlation kernels $f_{\mathrm{xc}}(x,x',\omega)$ of time-dependent density functional theory. $f_{\mathrm{xc}}$, the key quantity for optical absorption spectra of electronic…
We present a theoretical framework for evaluating effective interactions between localized spins mediated by itinerant electrons in double-exchange models. Performing the expansion with respect to the spin-dependent part of the electron…
By means of layer resolved ion irradiation the mechanisms involved in the irradiation driven modifications of the exchange bias effect in NiFe/FeMn bilayers have been investigated. It is shown that not only the locations of the defects but…
Strong electronic correlations are often associated with the proximity of a Mott insulating state. In recent years however, it has become increasingly clear that the Hund's rule coupling (intra-atomic exchange) is responsible for strong…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
Using a first-principles Green's function approach we study magnetic properties of the magnetic binary chalcogenides Bi2Te3, Bi2Se3, and Sb2Te3. The magnetic coupling between transition-metal impurities is long-range, extends beyond a…
Inspired by active shape morphing in developing tissues and biomaterials, we investigate two generic mechanochemical models where the deformations of a thin elastic sheet are driven by, and in turn affect, the concentration gradients of a…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
In spin crossover materials, an abrupt phase transition between a low spin state and a high spin state can be driven by temperature, pressure or by light irradiation. Of a special relevance are Fe(II) based coordination polymers where, in…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
Understanding electron transport processes in molecular wires connected between contacts is a central focus in the field of molecular electronics. Especially, the dephasing effect causing tunneling-to-hopping transition has great importance…
We calculate the exchange coupling for a double dot system using a novel, numerically exact yet efficient technique, based on finite-element methods. Specifically, we evaluate the exchange coupling both for a quasi-one and a two-dimensional…
Magnetisation dynamics in exchange spring magnets have been studied using simulations of the FePt/Fe bilayer system. The FePt hard layer exhibits strong perpendicular magnetocrystalline anisotropy, while the soft (Fe) layer has negligible…
Spin coupling between magnetic metal atoms and organic radicals plays a pivotal role in high-performance magnetic materials. The complex interaction involving multi-spin centers in bulk materials makes it challenging to study spin coupling…
Alkali metal dosing (AMD) has been widely used as a way to control doping without chemical substitution. This technique, in combination with angle resolved photoemission spectroscopy (ARPES), often provides an opportunity to observe…
Biological membranes often exhibit heterogeneous protein patterns, which cells control. Strong patterns, like the polarity spot in budding yeast, can be described as surface condensates, formed by physical interactions between constituents.…
Initially identified as a promising altermagnetic (AM) candidate, rutile RuO$_2$ has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin…
Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down…
We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…
Electronic structure of the transition metal (TM) dopants in ZnO is calculated by first principles approach. Analysis of the results is focused on the properties determined by the intrashell Coulomb coupling. The role of both direct and…