相关论文: Electronic structure of metallic tetra-boride $\te…

The recent observation of magnetization plateaus in rare-earth metallic tetraborides has drawn a lot of attention to this class of materials. In this work, we investigate the electronic structure of one such canonical system…

Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…

The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…

The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding…

Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…

Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties,…

Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory,…

Using LDA+GTB (local density approximation+generalized tight-binding) hybrid scheme we investigate the band structure of the electron-doped high-$T_c$ material Sm$_{2-x}$Ce$_{x}$CuO$_4$. Parameters of the minimal tight-binding model for…

We have investigated the electronic structure of rare-earth tetraborides, $\textrm{RB}_{4}$, using first-principle electronic structure methods (DFT) implemented in Quantum Espresso (QE). In this article we have studied heather-to neglected…

Kagome metals offer a unique platform for investigating robust electron-correlation effects because of their lattice geometry, flat bands and multi-orbital nature. In the cases with active flat bands, recent theoretical studies have pointed…

Flat band materials such as the kagome metals or moir\'e superlattice systems are of intense current interest. Flat bands can result from the electron motion on numerous (special) lattices and usually exhibit topological properties. Their…

Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…

In the presence of a magnetic field frustrated spin systems may exhibit plateaus at fractional values of saturation magnetization. Such plateau states are stabilized by classical and quantum mechanisms including order-by-disorder, triplon…

The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…

In $TmB_4$, localized electrons with a large magnetic moment interact with metallic electrons in boron-derived bands. We examine the nature of $TmB_4$ using full-relativistic ab-initio density functional theory calculations, approximate…

We present a simple model for a description of magnetization processes in rare-earth tetraborides. The model is based on the coexistence of two subsystems, and namely, the spin subsystem described by the Ising model and the electronic…

Marcasite compounds formed between $3d$ transition metals and antimony (TMSb$_2$) have been heavily studied due to their intriguing physical properties. For instance they can possess flat bands in their electronic structure, however due to…

New insights into the microscopic origin of itinerant ferromagnetism were recently gained from investigations of electronic lattice models within dynamical mean-field theory (DMFT). In particular, it is now established that even in the…

1$T$-TaS$_2$ is the only insulating transition-metal dichalcogenide (TMD) with an odd number of electrons per unit cell. This insulating state is non-magnetic, making it a potential spin-liquid candidate. The unusual electronic behavior…

The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the $t - t' - t" - {t_ \bot } - {J^ * } - {J_ \bot }$-model has been…