Related papers: Single-Component Molecular Metals as Multiband \pi…
Despite the rapid progress in understanding the first intrinsic magnetic topological insulator MnBi$_2$Te$_4$, its electronic structure remains a topic under debates. Here we perform a thorough spectroscopic investigation into the…
Metallic ferromagnetism is in general an intermediate to strong coupling phenomenon. Since there do not exist systematic analytic methods to investigate such types of problems, the microscopic origin of metallic ferromagnetism is still not…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
The intrinsic coupling among electrical conductivity ($\sigma$), Seebeck coefficient ($S$), and lattice thermal conductivity ($\kappa_{\mathrm{L}}$) imposes a fundamental limit on the dimensionless figure of merit $ZT$ in thermoelectric…
The Hubbard model in the strong-coupling regime is mainly studied by Kondo-lattice theory or 1/d expansion theory, with d the spatial dimensionality. In two dimensions and higher, the ground state within the Hilbert subspace with no order…
We analyze the conduction bands of the one dimensional noble-metal chains that contain a Co magnetic impurity by means of ab initio calculations. We compare the results obtained for Cu and Ag pure chains, as well as O doped Cu, Ag and Au…
Quantum Monte Carlo methods are used to study a quantum phase transition in a 1D Hubbard model with a staggered ionic potential (D). Using recently formulated methods, the electronic polarization and localization are determined directly…
We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is…
We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width…
Strange metallicity, characterized by a linear temperature dependence of the resistivity, is observed in a broad range of correlated materials, including heavy-fermion compounds and cuprate superconductors. It has also recently been…
We report high quality single crystalline growth of SmBi using flux method. The compound crystallizes in the simple rock salt structure with space group Fm3m. The cubic structure of the single crystal was confirmed by Laue diffraction…
The band structure of alfa-(Per)2M(mnt)2, leads to a description of these materials as nearly perfectly one dimensional conductors. The conduction is mainly along the stacking direction of the partially oxidized perylene molecules,…
Flexible long period moir\' e superlattices form in two-dimensional van der Waals crystals containing layers that differ slightly in lattice constant or orientation. In this Letter we show theoretically that isolated flat moir\' e bands…
The unconventional superconductivity in the newly discovered iron-based superconductors is intimately related to its multi-band/multi-orbital nature. Here we report the comprehensive orbital characters of the low-energy three-dimensional…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
The possibility of "orbitally selective Mott transitions" within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion $U_1$ is insulating and another orbital, to which it is hybridized, with small…
The filling of the large van der Waals gap in Transition Metal Dichalcogenides (TMDs) often leads to lattice and electronic instabilities, which prelude the onset of a rich phenomenology. Here, we investigate the electronic structure of the…
The Mott transition in a multi-orbital Hubbard model involving subbands of different widths is studied within the dynamical mean field theory. Using the iterated perturbation theory for the quantum impurity problem it is shown that at low…
High-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been proposed in first-row transition metal…
Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe$_2$S$_3$. The model is constructed by using {\it ab initio} hopping parameters and the ground…