相关论文: Correlation strength, orbital-selective incoherenc…
Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Recent thermodynamic measurements on two-dimensional (2D) electron systems have found diverging behavior in the magnetic susceptibility and appearance of ferromagnetism with decreasing electron density. The critical densities for these…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…
We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the $5d^1$ double perovskite Ba$_2$MgReO$_6$. Combining density-functional theory (DFT) and dynamical mean-field theory (DMFT), we…
For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making…
We have studied the electronic and magnetic states of Co and Mn atoms at the interface of the Co$_\mathrm{2}$Mn$_{\beta}$Si (CMS)/MgO ($\beta$=0.69, 0.99, 1.15 and 1.29) magnetic tunnel junction (MTJ) by means of x-ray magnetic circular…
We study energetic, magnetic, and electronic properties of diluted substitutional Mn-pairs on the reconstructed $(001)$ GaAs surfaces. The studies are based on first-principles calculations in the framework of the density functional theory.…
Magnetic impurities in strongly correlated electronic systems serve as sensitive probes to a wide range of many-body quantum phenomena. Broken symmetries in such a system can lead to inequivalent lattice sites, and magnetic impurities may…
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…
It is well-known experimentally that the positively-charged muon and the muonium atom may bind to molecules and solids, and through muon$'$s magnetic interaction with unpaired electrons, valuable information on the local environment…
We study the electronic and magnetic properties of monolayer Fe$_3$GeTe$_2$ within the DFT+DMFT approach in the paramagnetic phase. We argue that this compound is sufficiently far from the local magnetic moment limit, demonstrating…
In this work, we conduct a systematic investigation of the electromagnetic properties, specifically the magnetic moments and the M1 radiative decay behavior, of the predicted $\Xi_c^{(',*)}D^{(*)}_s$-type double-charm hidden-strangeness…
A delicate balance between various factors such as site occupancy, composition and magnetic ordering seems to affect the stability of the martensitic phase in Mn$_{2}$Ni$_{1+x}$Sn$_{1-x}$. Using first-principles DFT calculations, we explore…
By using magnetization and small-angle neutron scattering (SANS) measurements, we have investigated the magnetic behavior of Mn_{1-x}Ir_{x}Si system to explore the effect of increased carrier density and spin-orbit interaction on the…
The transport properties of interacting electrons for which the spin degree of freedom is taken into account are numerically studied for small two dimensional diffusive clusters. On-site electron-electron interactions tend to delocalize the…
In a previous work a model was proposed for the phase transitions of crystals with localized magnetic moments which at low temperature have a "conical" arrangement that at higher T transforms into a more symmetrical structure (depending on…
We present an \textit{ab-initio} disordered local moment theory for the Gibbs free energy of a magnetic material. Two central objects are calculated: the lattice Fourier transform of the direct local moment - local moment correlation…
The static critical behavior of the models of small magnetic particles of the real two sublattice antiferromagnet MnF2 is investigated by the Monte Carlo method taking into account the interaction of the second nearest neighbors. Systems…