相关论文: Energy-lowering symmetry breaking creates a flat-b…
Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides tend to be insulators, whereas otherwise successful theories…
The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experimental and theoretical domains. Previous density functional…
In this work, by combining density-functional theory (DFT) with dynamical mean-field calculations (DMFT), we compare the crystal and electronic structures of the prototype cluster Mott insulator Nb$_{3}$Cl$_8$ at ambient and high-pressure.…
The Mott insulator provides an excellent foundation for exploring a wide range of strongly correlated physical phenomena, such as high-temperature superconductivity, quantum spin liquid, and colossal magnetoresistance. A Mott insulator with…
The Hubbard model provides an idealized description of electronic correlations in solids. Despite its simplicity, the model features a competition between several different phases that have made it one of the most studied systems in…
We study the single-orbital Hubbard model on the half-filled decorated honeycomb lattice. In the non-interacting theory at half-filling the Fermi energy lies within a flat band where strong correlations are enhanced. The lattice is highly…
Compounds having an odd number of electrons with the same orbital character in occupied and unoccupied band edge states would be expected to have band degeneracy at the Fermi energy, making such reference system metals. Yet, many ABO3 oxide…
A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines…
A model for description of materials with narrow energy bands is proposed. It is shown that in narrow-band materials electron-hole symmetry is absent in contrast to the Hubbard model. In this paper metal-insulator transition is studied. The…
Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the…
The electron correlations in narrow energy bands are examined in framework of the Hubbard model. The single-particle Green function and energy spectrum are obtained in paramagnetic state at half-filling by means of new two-pole…
We have performed the semilocal and hybrid density-functional theory (DFT) studies of the Sn/Ge(111) surface to identify the origin of the observed insulating ${\sqrt{3}}{\times}{\sqrt{3}}$ phase below ${\sim}$30 K. Contrasting with the…
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…
We present ab-initio electronic structure calculations for the Si-terminated SiC(0001)$\sqrt{3}\times\sqrt{3}$ surface. While local density approximation (LDA) calculations predict a metallic ground state with a half-filled narrow band,…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
Using ab-initio calculations we reveal the nature of the insulating phase recently found experimentally in monolayer 1T-NbSe$_2$. We find soft phonon modes in a large parts of the Brillouin zone indicating the strong-coupling nature of a…
Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study…
Recent discovery of correlated electronic phases in twisted heterostructures raised a surge of interests in studying models and materials with flat bands where the electronic excitations are nearly dispersionless in momentum space. As such,…
LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…
Density functional theory calculations with an on-site Coulomb repulsion term (GGA+U method) reveal competing ground states in (111) oriented (LaAlO$_3$)$_M$/(SrTiO$_3$)$_N$ superlattices with n-type interfaces, ranging from spin, orbital…