Related papers: Correlation effects in the electronic structure of…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
Compounds with two-dimensional (2D) layers of magnetic ions weakly connected by van der Waals bonding offer routes to enhance quantum behavior, stimulating both fundamental and applied interest. CrPS4 is one such magnetic van der Waals…
Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…
To understand the effect of molecular environment on the electronic and magnetic properties of the single-molecule magnet (SMM) Mn$_{12}$, we explore two possible means for adding extra electrons to molecule. We explore both substitution of…
We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NMR) shielding constants of the $^{95}$Mo nucleus in the…
Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high…
Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the…
We derive an effective field theory model for magnetic topological insulators and predict that a magnetic electronic gap persists on the surface for temperatures above the ordering temperature of the bulk. Our analysis also applies to…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…
Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…
We investigate in a nonperturbative way the dynamics of a correlated quantum capacitor. We find that the many-body correlations do not disturb the universal low-frequency relaxation resistance per channel, $R_q(\omega=0) = h/4e^2$ ensured…
The electronic structure and magnetic properties of the 2H-NbS$_2$ compound intercalated by Cr, Mn and Fe, have been investigated by means of the Korringa-Kohn-Rostoker (KKR) method. The calculations demonstrate easy plane…
In this work, we present detailed $^{57}$Fe M\"ossbauer spectroscopy investigations of (Co$_{0.97}$$^{57}$Fe$_{0.03}$)$_{4}$Nb$_{2}$O$_{9}$ compound to study its possible magnetic structures. We have shown that the previously reported…
We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…
Obtaining strong magnetoelectric couplings in bulk materials and heterostructures is an ongoing challenge. We demonstrate that manganite heterostructures of the form ${\rm (Insulator)/(LaMnO_3)_n/(CaMnO_3)_n/(Insulator)}$ show strong…
Obtaining strong magnetoelectric couplings in bulk materials and heterostructures is an ongoing challenge. We demonstrate that manganite heterostructures of the form ${\rm (Insulator)/(LaMnO_3)_n/(CaMnO_3)_n/(Insulator)}$ show strong…
Magnetic properties of a tetrahedral "Ni_4" molecule are discussed in terms of the Heisenberg model, with magnetic anisotropy terms included, and on the basis of first-principle calculations within the density functional theory. It is shown…
Magnetic field effects in Kondo insulators are studied theoretically, using a local moment approach to the periodic Anderson model within the framework of dynamical mean-field theory. Our main focus is on field-induced changes in…
Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochastic approaches to evaluate high-order electron correlation…
Many-body interactions in effective field theories for disordered interacting electrons are considered. It is shown that three-body and higher interaction terms are generated in perturbation theory, and some of the physical consequences of…