Related papers: Dielectric Response Near the Density-Driven Mott T…
The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
We extend previous studies on orbital-selective Mott transitions in the paramagnetic state of the half-filled degenerate two-band Hubbard model to the general doped case, using a high-precision quantum Monte Carlo dynamical mean-field…
We derive an effective classical model to describe the Mott transition of the half-filled one-band Hubbard model in the framework of the dynamical mean-field theory with hybridization expansion of the continuous time quantum Monte Carlo. We…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…
We study by dynamical mean field theory the ground state of a quarter-filled Hubbard model of two bands with different bandwidths. At half-filling, this model is known to display an orbital selective Mott transition, with the narrower band…
We investigate the Mott transition using a cluster extension of dynamical mean field theory (DMFT). In the absence of frustration we find no evidence for a finite temperature Mott transition. Instead, in a frustrated model, we observe…
The ultrafast response of the prototype Mott-Hubbard system (V1-xCrx)2O3 was systematically studied with fs pump-probe reflectivity, allowing us to clearly identify the effects of the metal-insulator transition on the transient response.…
I review some of the results on the Mott transition in one dimensional systems. In particular I discuss the phase diagram and critical properties of both Mott transitions at fixed filling and upon doping, as well as the dc and ac…
Using $t_{2g}$ Wannier-functions, a low-energy Hamiltonian is derived for orthorhombic $3d^{1}$ transition-metal oxides. Electronic correlations are treated with a new implementation of dynamical mean-field theory for non-cubic systems.…
We study the low energy behavior of the one dimensional Hubbard model across the Mott metal-insulator phase transition in an external magnetic field. In particular we calculate elements of the dressed charge matrix at the critical point of…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
We demonstrate that the charge distributions in Hubbard-model representations of transition metal oxide heterojucntions can be described by a Thomas-Fermi theory in which the energy is approximated as the sum of the electrostatic energy and…
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
We employ dynamical mean field theory (DMFT) with a Quantum Monte Carlo (QMC) atomic solver to investigate the finite temperature Mott transition in the Hubbard model with the nearest neighbor hopping on a triangular lattice at…
Nonlinear response of a Mott insulator to external electric field, corresponding to dielectric breakdown phenomenon, is studied within of a one-dimensional half-filled Hubbard model. It is shown that in the limit of nearly spin polarized…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Time-dependent density-functional theory (TDDFT) is a powerful tool to study the non-equilibrium dynamics of inhomogeneous interacting many-body systems. Here we show that the simple adiabatic local-spin-density approximation for the…
The self-energy-functional approach proposed recently is applied to the single-band Hubbard model at half-filling to study the Mott-Hubbard metal-insulator transition within the most simple but non-trivial approximation. This leads to a…