Related papers: LDA+DMFT approach to core-level spectroscopy: appl…
The Mn x-ray emission spectra and x-ray photoemission spectra of Mn-based Heusler alloys Co$_2$MnAl, Co$_2$MnSb and La$_{1-x}$Sm$_x$Mn$_2$Si$_2$ compounds (x=0, 0.8) have been measured and discussed in connection with a value local magnetic…
We study structurally-triggered metal-insulator transition in CaCu$_3$Fe$_4$O$_{12}$ by means of local density approximation (LDA) +$U$ and LDA+dynamical mean-field theory (DMFT). The ferrimagnetic insulating phase is essentially the same…
Experimental investigations of ultrafast magnetization dynamics increasingly employ resonant magnetic spectroscopy in the ultraviolet spectral range. Besides allowing to disentangle the element-specific transient response of functional…
This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many…
The current generation of covariant mean-field models has had many successes in calculations of bulk observables for medium to heavy nuclei, but there remain many open questions. New challenges are confronted when trying to systematically…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
We report spectroscopic results of the \(X^2\Sigma^+(v=2) \rightarrow A^2\Pi_{1/2}(v=1)\) transition in magnesium monofluoride (MgF). Using Doppler-free Laser-Induced Fluorescence (LIF) spectroscopy on the \(X^2\Sigma^+(v=2) \rightarrow…
While the traditional local-density approximation (LDA) cannot describe Mott insulators, {\it ab-initio} determination of the Hubbard $U$, for example, limits LDA-plus dynamical mean field theory (DMFT) approaches. Here, we attempt to…
Satellites in core level spectra of photoelectron spectroscopy (PES) can provide crucial information on the electronic structure and chemical bonding in materials, particular in transition metal oxides. This paper explores satellites of the…
Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…
In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures…
Multireference density functional theory (MR-DFT) provides a pivotal microscopic framework for the description of the ground state properties, low-lying nuclear spectra and transition properties of atomic nuclei. Conventionally, practical…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
Multireference density functional theory (MR-DFT) has been a pivotal method for studying nuclear low-lying states and neutrinoless double-beta ($0\nu\beta\beta$) decay. However, quantifying their theoretical uncertainties has been a…
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…
LDA+DMFT, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate k-integrated spectra accessible by photoemission spectroscopy. In this paper, we…
Achieving large-area uniform two-dimensional (2D) metal-organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step towards future applications in electronic devices. Here we successfully fabricated…
Transition metal dichalcogenides (TMDs) attract significant attention as potential building blocks in next-generation electronic devices. On the other hand, a comprehensive understanding of how various defects affect local electronic…