Related papers: Band mixing effects in one-dimensional charge tran…
The study of the strength of correlations in Na$_x$CoO$_2$ is extended to the x=0 end of the phase diagram where Mott insulating behavior has been widely anticipated. Inclusion of correlation as modeled by the LDA+U approach leads to a Mott…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
Strongly correlated insulators are broadly divided into two classes: Mott-Hubbard insulators, where the insulating gap is driven by the Coulomb repulsion $U$ on the transition-metal cation, and charge-transfer insulators, where the gap is…
We address how the nature of linearly dispersing edge states of two dimensional (2D) topological insulators evolves with increasing electron-electron correlation engendered by a Hubbard like on-site repulsion $U$ in finite ribbons of two…
Electron-phonon-driven charge density waves can in some circumstances allow electronic correlations to become predominant, driving a system into a Mott insulating state. New insights into both the Mott state and preceding charge density…
We review some properties of quasi-one-dimensional organic conductors, such as the Bechgaard salts, with an emphasis on aspects related to the crossovers between a Mott insulating state to a metallic state, and crossovers between different…
We investigate the Hubbard model on the honeycomb lattice with intrinsic spin orbit interactions as a paradigm for two-dimensional topological band insulators in the presence of interactions. Applying a combination of Hartree-Fock theory,…
Coupling together distinct correlated and topologically non-trivial electronic phases of matter can potentially induce novel electronic orders and phase transitions among them. Transition metal dichalcogenide compounds serve as a bedrock…
We study the structural, electronic and vibrational properties of single-layer 1TNbSe$_2$ from first principles. Within the generalized gradient approximation, the 1T polytype is highly unstable with respect to the 2H. The DFT+U method…
In this article, I discuss W.Kohn's criterion for a metal insulator transition, within the framework of a one band Hubbard model. This and related ideas are applied to 1-dimensional Hubbard systems, and some intersting miscellaneous results…
Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator -- Change in chemical potential can induce a transition from a metal to a band insulator; strong…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We present the zero-temperature phase diagram of the one-dimensional t2g-orbital Hubbard model, obtained using the density-matrix renormalization group and Lanczos techniques. Emphasis is given to the case for the electron density n=5…
We theoretically describe the charge ordering (CO) metal-insulator transition based on a quasi-one-dimensional extended Hubbard model, and investigate the finite temperature ($T$) properties across the transition temperature, $T_{\rm CO}$.…
Combining first-principles calculations with a technique for many-body problems, we investigate properties of the transition metal oxide ${\rm Sr_{2}VO_{4}}$ from the microscopic point of view. By using the local density approximation…
The two-orbital degenerate Hubbard model with distinct hopping integrals is studied by combining dynamical mean-field theory with quantum Monte Carlo simulations. The role of orbital fluctuations for the nature of the Mott transition is…
Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…
I investigate band and Mott insulating states in a two-band Hubbard model, with the aim of understanding the differences between the idealised one-orbital model and the more realistic multi-band case. Using a projection ansatz I show that…
Topological one-dimensional superconductors can sustain in their extremities zero energy modes that are protected by different kinds of symmetries. The observation of these excitations in the form of Majorana fermions is one of the most…
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…