相关论文: Noncollinear magnetic sampling method for paramagn…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Ferromagnetic insulators (FM-Is) are the materials of interest for new generation quantum electronic applications. Here, we have investigated the physical observables depicting FM-I ground states in epitaxial Sm$ _{2} $NiMnO$ _{6} $ (SNMO)…
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to…
The competition between Kondo screening and indirect magnetic exchange is studied for a system with geometrical frustration using dynamical mean-field theory (DMFT). We systematically scan the weak- to strong-coupling regime of the periodic…
We report the development of a hybrid numerical / analytical model capable of mapping the spatially-varying distributions of the local ferromagnetic resonance (FMR) frequency and dynamic magnetic susceptibility in a wide class of patterned…
We present theoretical and experimental investigations of the magnetism of paramagnetic semiconductor CdSe:Mn nanocrystals and propose an efficient approach to the exposure and analysis of the underlying anti-ferromagnetic interactions…
On the textbook example of an isolated antiferromagnetic Heisenberg dimer, we demonstrate that the magnetic form factor and the magnetic electron density distribution can be extracted from the momentum-dependence of the inelastic neutron…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
We investigated a system based solely on a single molecular species, Cu(tmdt)$_{2}$, accommodating $d$ and ${\pi}$ orbitals within the molecule. $^{13}$C nuclear magnetic resonance measurements captured singlet-triplet excitations of…
We report an implementation of the nuclear magnetic resonance (NMR) shielding ($\sigma$), isotope-independent indirect spin-spin coupling ($K$) and the magnetizability ($\xi$) tensors in the frozen density embedding (FDE) scheme using the…
Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…
We perform a theoretical study of the electronic structure and magnetic properties of the prototypical magnetic MAX-phase Mn$_2$GaC with the main focus given to the origin of magnetic interactions in this system. Using the density…
By means of ab initio calculations within the density functional theory (DFT) electronic and magnetic properties of BaTiO3/LaMnO3 interface were investigated. An impact of ferroelectric overlayer thickness onto the interface properties was…
A first-principles electronic structure study of orthorhombic, monoclinic and rhombohedral LiMnO$_{2}$ has been carried out using the full-potential linearized augmented plane-wave method. The exchange and correlations have been treated…
Interfaces between correlated complex oxides are promising avenues to realize new forms of magnetism that arise as a result of charge transfer, proximity effects and locally broken symmetries. We report upon the discovery of a non-collinear…
We study self-energy effects induced by strong magnetic fluctuations in the paramagnetic phase of strongly-correlated itinerant magnets within the density functional theory combined with the dynamical mean field theory (DFT+DMFT approach)…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…