Related papers: Lattice relaxations in disordered Fe-based materia…
We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary…
Field-dependent maxima in the relaxation rate of the magnetic molecules Mn_12-Ac and Fe_8-tacn have commonly been ascribed to some resonant tunneling phenomenon. We argue instead that the relaxation can be understood as purely due to…
We review recent progress in our theoretical understanding of strongly correlated fermion systems in the presence of disorder. Results were obtained by the application of a powerful nonperturbative approach, the Dynamical Mean-Field Theory…
We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of our method consists in fitting mMTP to magnetic forces…
The local magnetic moments and hyperfine magnetic fields (HFF) in the ordered alloys Fe_{15}Sn and Fe_{15}Si are calculated with the first-principles full-potential linear augmented plane wave (FP LAPW) method. The results are compared with…
In order to investigate the interaction between single vacancies in a graphene sheet, we have used spin-polarized density functional theory (DFT). Two distinct configurations were considered, either with the two vacancies located in the…
Si$_{y}$Ge$_{1-x-y}$(C,Sn,Pb)$_{x}$ alloys have attracted significant attention as a route to achieve a direct-gap group-IV semiconductor. Using density functional theory (DFT) - employing local density approximation and hybrid…
By combination of two independent approaches, nuclear resonant inelastic X-ray scattering and first-principles calculations in the framework of density functional theory, we determine the element-resolved vibrational density of states in…
We study the Anderson lattice model with one f-orbital per lattice site as the simplest model which describes generic features of heavy fermion materials. The resistivity and magnetic susceptibility results obtained within dynamical mean…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of…
We study dipolar relaxation of a chromium BEC loaded into a 3D optical lattice. We observe dipolar relaxation resonances when the magnetic energy released during the inelastic collision matches an excitation towards higher energy bands. A…
Iron-based layered systems are of great interest because of their ability to tune effective material parameters such as magnetic anisotropy energy (MAE). The influence of the crystallographic structure of Fe, its thickness, and the presence…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…
Fe-Co alloys with induced tetragonal strain are promising materials for rare-earth-free permanent magnets. However, as ultrathin-film studies have shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic structure as the…
We investigate the effect of external pressure on the Fe magnetic moment in undoped LaOFeAs within the framework of density functional theory and show that this system is close to a magnetic instability: The Fe moment is found to drop by…
Understanding the collective behavior of strongly correlated electrons in materials remains a central problem in many-particle quantum physics. A minimal description of these systems is provided by the disordered Fermi-Hubbard model (DFHM),…
The interplay of disorder and spin-fluctuation effects in a disordered antiferromagnet is studied. In the weak-disorder regime (W \le U), while the energy gap decreases rapidly with disorder, the sublattice magnetization, including quantum…