Related papers: Three-site transition-metal clusters: going from l…
Two-dimensional electron dispersions with peculiar band crossings provide a platform for realizing topological phases of matter. Here we theoretically show that the $e_g$-orbital manifold of honeycomb-layered transition metal compounds…
We investigate the magnetic structure of Mn3-xFexSn2 using neutron powder diffraction experiments and electronic structure calculations. These alloys crystallize in the orthorhombic Ni3Sn2 type of structure (Pnma) and comprise two…
We study how the Mott metal-insulator transition (MIT) is influenced when we deal with electrons with different angular momenta. For lithium we found an essential effect when we include $p$-orbitals in the description of the Hilbert space.…
Electronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while…
We present electronic structure calculations for the one-dimensional magnetic chain compounds Ca_3CoRhO_6 and Ca_3FeRhO_6. The calculations are based on density functional theory and the local density approximation. We use the augmented…
The local atomic disorder and the electronic structure in the environment of manganese atoms in LaMnO_3 has been studied by x-ray absorption spectroscopy, over a temperature range (300K to 870K) covering the orbital ordering transition…
A combination of variable-temperature neutron scattering, reverse Monte Carlo analysis and direct Monte Carlo simulation is used to characterise the emergence of magnetic order in the metal--organic framework (MOF) Tb(HCOO)$_3$ over the…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are…
In many of three-dimensional metals with the inversion symmetry and a weak spin-orbit interaction, Dirac points of the electron energy spectrum form band-contact lines in the Brillouin zones of these crystals, and electron topological…
Topological insulators are characterized by the existence of band inversion and the possibility of the realization of surface states. Doping with a magnetic atom, which is a source of the time-reversal symmetry breaking, can lead to…
To sum up, we show in the present paper that magnetic response in Nb$_2$O$_2$F$_3$ at the high-temperatures ($T>$90 K) is related to the orbital selective regime, when part of the electrons form molecular orbitals while other electrons have…
The electronic structure of the vanadium dioxide VO_2 in the tetragonal R and two monocinic M_1 and M_2 structural modifications was calculated in frames of the local-density functional (LDA) approach and the LSDA + U formalism of…
Mo$_8$O$_{23}$ is a low-dimensional chemically robust transition metal oxide coming from a prospective family of functional materials, MoO$_{3-x}$, ranging from a wide gap insulator $(x=0)$ to a metal $(x=1)$. The large number of…
Results of crystallographic refinement, the relationship between electron counts and structural stability, and magnetic characterization of YT$_x$Ge$_2$ (T= Cr, Mn, Fe, Co, and Ni) prepared using the arc melting method are presented. These…
By applying dynamical mean-field theory in combination with exact diagonalization at zero temperature to a half-filled Hubbard model with two orbitals having distinct noninteracting densities of states, we show that an orbital selective…
Analysis of experimental data shows that the metal--insulator transition is possible in materials composed of atoms of only metallic elements. Such a transition may occur in spite of the high concentration of valence electrons. It requires…
The underlying mechanism of the metal-to-insulator transition (MIT) in BaVS$_3$ is investigated, using dynamical mean-field theory in combination with density functional theory. It is shown that correlation effects are responsible for a…
We present the results of muon-spin relaxation ($\mu$SR) measurements of the static and dynamic magnetism of $M_{1/3}$NbS$_2$ ($M$ = Fe, V, Mn), three intercalated transition-metal dichalcogenides. Transitions to long-range magnetic order…
The microscopic mechanism of the metal-insulator transition is studied by orbital-resolved 51V NMR spectroscopy in a prototype of the quasi-one-dimensional system V6O13. We uncover that the transition involves a site-selective d orbital…