Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userLinear Response Calculations of Lattice Dynamics in Strongly Correlated Systems
158
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional theory of electronic structure of solids. We apply the method to study the phonon dispersions of a prototype Mott insulator NiO. Our results show overall much better agreement with experiment than the corresponding local density predictions.
rate research
Read More
We calculate ground-state energies and density distributions of Hubbard superlattices characterized by periodic modulations of the on-site interaction and the on-site potential. Both density-matrix renormalization group and density-functional methods are employed and compared. We find that small variations in the on-site potential $v_i$ can simulate, cancel, or even overcompensate effects due to much larger variations in the on-site interaction $U_i$. Our findings highlight the importance of nanoscale spatial inhomogeneity in strongly correlated systems, and call for reexamination of model calculations assuming spatial homogeneity.
The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied thermoelectric transport in ``strongly correlated materials derived by doping Mott insulators, whose insulating behavior without doping results from electron-electron repulsion, rather than from band structure as in semiconductors. Here a unified theory of electrical and thermal transport in the atomic and ``Heikes limit is applied to understand recent transport experiments on sodium cobaltate and other doped Mott insulators at room temperature and above. For optimal electron filling, a broad class of narrow-bandwidth correlated materials are shown to have power factors (the electronic portion of the thermoelectric figure of merit) as high at and above room temperature as in the best semiconductors.
A powerful perspective in understanding non-equilibrium quantum dynamics is through the time evolution of its entanglement content. Yet apart from a few guiding principles for the entanglement entropy, to date, not much else is known about the refined characters of entanglement propagation. Here, we unveil signatures of the entanglement evolving and information propagation out-of-equilibrium, from the view of entanglement Hamiltonian. As a prototypical example, we study quantum quench dynamics of a one-dimensional Bose-Hubbard model by means of time-dependent density-matrix renormalization group simulation. Before reaching equilibration, it is found that a current operator emerges in entanglement Hamiltonian, implying that entanglement spreading is carried by particle flow. In the long-time limit subsystem enters a steady phase, evidenced by the dynamic convergence of the entanglement Hamiltonian to the expectation of a thermal ensemble. Importantly, entanglement temperature of steady state is spatially independent, which provides an intuitive trait of equilibrium. We demonstrate that these features are consistent with predictions from conformal field theory. These findings not only provide crucial information on how equilibrium statistical mechanics emerges in many-body dynamics, but also add a tool to exploring quantum dynamics from perspective of entanglement Hamiltonian.
We propose a cellular version of dynamical-mean field theory which gives a natural generalization of its original single-site construction and is formulated in different sets of variables. We show how non-orthogonality of the tight-binding basis sets enters the problem and prove that the resulting equations lead to manifestly causal self energies.
First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first principles approaches are used to better treat the correlations by solving a suitably chosen many-body Hamiltonian with a higher level theory. Such combined methods are often referred to as second principles approaches. At such level of the theory the self energy, i.e. the functional that embodies the stronger electronic correlations, is either a function of energy or momentum or both. The success of such theories is commonly measured by the quality of the self energy functional. However, self-consistency in the self-energy should, in principle, also change the real space charge distribution in a correlated material and be able to modify the electronic eigenfunctions, which is often undermined in second principles approaches. Here we study the impact of charge self-consistency within two example cases: TiSe$_{2}$, a three-dimensional charge-density-wave candidate material, and CrBr$_{3}$, a two-dimensional ferromagnet, and show how real space charge re-distribution due to correlation effects taken into account within a first principles Greens function based many-body perturbative approach is key in driving qualitative changes to the final electronic structure of these materials.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
