Related papers: Lattice dynamical properties of antiferromagnetic …
Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The…
Many recently discovered advanced materials, such as high-Tc cuprates, iron pnictides and several heavy-fermions, exhibit a rich phase diagram suggesting the presence of different competing interactions that would lead to various types of…
We compute lattice dynamical properties of iron at the bcc-fcc phase transition using dynamical mean-field theory implemented with the frozen-phonon method. Electronic correlations are found to have a strong effect on the lattice stability…
Employing the density functional theory incorporating on-site and inter-site Coulomb interactions (DFT+U+V), we have investigated the role of the nonlocal interactions on the electronic structures of the transition metal oxide perovskites.…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…
The phonon density-of-states of transition metal diborides TMB2 with TM = Ti, V, Ta, Nb and Y has been measured using the technique of inelastic neutron scattering. The experimental data are compared with ab initio density functional…
The time-dependent Mott transition in a periodic Anderson model with off-site, nearest-neighbor hybridization is studied within the framework of nonequilibrium self-energy functional theory. Using the two-site dynamical-impurity…
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
Strongly correlated fermions in a crystal or in an optical lattice in the presence of binary alloy disorder are investigated. We employ the statistical dynamical mean-field theory, which incorporates both, local fluctuations due to disorder…
The dynamical response of the Abrikosov vortex lattice in the presence of an oscillating driving field is calculated by constructing an analytical solution of the time-dependent Ginzburg-Landau equation. The solution is steady-state, and…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…
Phase transition in a honeycomb lattice is studied by the means of the two dimensional Hubbard model and the exact diagonalization dynamical mean field theory at zero temperature. At low energies, the dispersion relation is shown to be a…
Using a cluster extension of the dynamical mean-field theory (CDMFT) we map out the magnetic phase diagram of the anisotropic square lattice Hubbard model with nearest-neighbor intrachain $t$ and interchain $t_{\perp}$ hopping amplitudes at…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We report on the observation of anti-ferromagnetic correlations of ultracold fermions in a variety of optical lattice geometries that are well described by the Hubbard model, including dimers, 1D chains, ladders, isolated and coupled…
We study the variational solution of generic interacting fermionic lattice systems using fermionic Gaussian states and show that the process of "gaussification", leading to a nonlinear closed equation of motion for the covariance matrix, is…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
Recently, the interplay between spin and lattice degrees of freedom has gained a lot of attention due to its importance for various fundamental phenomena as well as for spintronic and magnonic applications. Examples are ultrafast angular…