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The combination of x-ray spectroscopy methods complemented with theoretical analysis unravels the coexistence of paramagnetic and antiferromagnetic phases in the Zn_0.9Mn_0.1O shell deposited onto array of wurtzite ZnO nanowires. The shell…
The ordered magnetic states of MnWO4 at low temperatures were examined by evaluating the spin exchange interactions between the Mn2+ ions of MnWO4 on the basis of first principles density functional calculations and by performing classical…
We perform first-principles calculation to study the electronic structure of HgBa$_{2}$Ca$_{n-1}$Cu$_{n}$O$_{2n+2+x}$ copper oxides up to $n = 6$ for the undoped parent compound $(x = 0)$ and up to $n = 3$ for the doped compound $(x > 0)$…
The QS$GW$ method is used to study the electronic band structure, optical dielectric function, and exchange interactions in chalcopyrite, $I\bar{4}2d$, structure MnGeP$_2$. The material is found to be an antiferromagnetic semiconductor with…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
Since Spin Density Functional Theory was first proposed, but also recently, examples were constructed to show that a spin-potential may share its ground state with other spin-potentials. In fact, for collinear magnetic fields and systems…
Measuring the spin structure of protons and neutrons tests our understanding of how they arise from quarks and gluons, the fundamental building blocks of nuclear matter. At long distances the coupling constant of the strong interaction…
A theoretical study of spin dynamics in non-relativistic particle beams with interacting angular momenta traversing static, spatially varying magnetic fields is presented. The computational framework evaluates sinusoidal magnetic field…
The authors present a quantity termed charge-spin susceptibility, which measures the charge response to spin degrees of freedom in strongly correlated materials. This quantity is simple to evaluate using both standard density functional…
The spin structure of a Mn triple layer grown pseudomorphically on surfaces is studied using spin-polarized scanning tunneling microscopy (SP-STM) and density functional theory (DFT). In SP-STM images a c$(4 \times 2)$ super structure is…
The exchange coupling of two magnetic layers via a diffuse oxide interlayer is studied with an atomistic spin model. We investigate the effect of magnetic concentration and oxide layer thickness on the effective exchange coupling strength…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
The essential role of synthetic spin-orbit coupling in discovering new topological matter phases with cold atoms is widely acknowledged. However, the engineering of spin-orbit coupling remains unclear for arbitrary-spin models due to the…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
We employ a kinetic-exchange tight-binding model to calculate the magnetic interaction and anisotropy energies of a pair of substitutional Mn atoms in GaAs as a function of their separation distance and direction. We find that the most…
A density functional theory based two-terminal scattering formalism that includes spin-orbit coupling and spin non-collinearity is described. An implementation using tight-binding muffin-tin orbitals combined with extensive use of sparse…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
The problem of a magnetic impurity, atomic or molecular, absorbed on top of a carbon atom in otherwise clean graphene is studied using the numerical renormalization group. The spectral, thermodynamic, and scattering properties of the…
We present a review of recent advances in the study of many-body effects in magnetic nanoparticles. Considering classical spins on a lattice coupled by the exchange interaction in the presence of the bulk and surface anisotropy, we…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…