Related papers: Bond versus charge disproportionation in the bismu…
Electron-lattice coupling effects in low dimensional materials give rise to charge density wave (CDW) order and phase transitions. These phenomena are critical ingredients for superconductivity and predominantly occur in metallic model…
The insulator-quasi-metal (bad metal) transition observed in Jahn-Teller (JT) magnets orthonickelates RNiO$_3$ (R = rare earth, or yttrium Y) is considered a canonical example of the Mott transition, traditionally described in the framework…
A mean-field treatment is presented of a square lattice two-orbital-model for ${\rm BiS_2}$ taking into account intra- and inter-orbital superconductivity. A rich phase diagram involving both types of superconductivity is presented as a…
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…
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 transition-metal tetrachalcogenides are a model system to explore the conjunction of correlated electronic states such as charge density waves (CDW), with topological phases of matter. Understanding the connection between these phases…
The phase diagram of halogen-bridged mixed-valent metal complexes ($MX$) has been studied using a two-band extended Peierls-Hubbard model employing the recently developed Density Matrix Renormalization Group method. We present the energies,…
Investigation of the inherent field-driven charge transport behaviour of 3D lead halide perovskites has largely remained a challenging task, owing primarily to undesirable ionic migration effects near room temperature. In addition, the…
A minimal model is proposed for the perovskite manganese oxides showing the strongly incoherent charge dynamics with a suppressed Drude weight in the ferromagnetic and metallic phase near the insulator. We investigate a generalized…
Triple-Q density waves are commonly found in various materials, such as charge density waves in transition metal dichalcogenides and spin density waves (skyrmion crystals) in B20 compounds. Compared to single-Q density waves, triple-Q…
The multi-quantum well (MQW) organic-inorganic perovskite offer an approach of tuning the exciton binding energy based on the well-barrier dielectric mismatch effect, which called the image charge effect. The exfoliation from MQW…
We present a systematic analysis on the basis of ab initio calculations and many-body perturbation theory for clarifying the dominant fluctuation in complex charge-spin-orbital coupled systems. For a tight-binding multiband model obtained…
Double perovskite compounds containing 5d transition metal elements have been extensively studied as platforms for multipolar order phenomena stemming from spin-orbit-entangled 5d electrons. In this study, we examine the interplay between…
A defect model involving cation and anion vacancies and anti-site defects is proposed that accounts for the non-stoichiometry of multi-valent $A$-site Na$_{0.5}$Bi$_{0.5}$TiO$_3$ based perovskite oxides with $ABO_3$ composition. A series of…
Bulk and surface electronic structures, calculated using density functional theory and a tight-binding model Hamiltonian, reveal the existence of two topologically invariant (TI) surface states in the family of cubic Bi perovskites…
We in this paper investigate the phase diagram associated with the BCS-BEC crossover of a three-component ultracold superfluid-Fermi-gas of different chemical-potentials and equal masses in two dimensions. The gap order parameter and number…
Electronic properties of super-atomic crystals have not been sufficiently explored due to the versatility of their building units; moreover, their inter-unit couplings are even poorly understood. Here, we present a joint experiment-theory…
We show that the valence electrons of Ba3NaRu2O9, which has a quasi-molecular structure, completely crystallize below 210 K. Using an extended Hubbard model, we show that the charge ordering instability results from long-range Coulomb…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
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…