Related papers: Strong Pressure Dependent Electron-Phonon Coupling…

We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…

A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…

Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…

We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…

Graphene moire superlattices are outstanding platforms to study correlated electron physics and superconductivity with exceptional tunability. However, robust superconductivity has been measured only in magic-angle twisted bilayer graphene…

We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…

The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…

We discuss the role of dynamical many-electron effects in the physics of iron and iron-rich solid alloys under applied pressure on the basis of recent ab initio studies employing the dynamical mean-field theory (DMFT). Electronic…

FeSe$_{1-x}$Te$_{x}$ superconductors manifest some intriguing electronic properties depending on the value of $x$. In FeSe single crystal, the nematic phase and Dirac band structure have been observed, while topological surface…

Recently, superconductivity with a $T_c$ up to 78 K has been reported in bulk samples of the bilayer nickelate La$_3$Ni$_2$O$_7$ at pressures above 14 GPa. Important theoretical tasks are the formulation of relevant low-energy models and…

The evolution of the superconducting transition temperature ($T_c$) in FeSe was investigated under in-plane, out-of-plane, and hydrostatic compression. For pressures up to 0.6 GPa, $T_c$ increases regardless of the compression mode,…

Recently it has been suggested that the role of electron-phonon coupling in the mechanism of iron-based superconductors may have been underestimated and that the antiferromagnetism and the induced xy potential may even have a dramatic…

The influence of uniform pressures $P$ up to 5 kbar on the superconducting transition temperature $T_c$ was studied for the FeSe$_{1-x}$Te$_x$ ($x=0$, 0.85, 0.88 and 0.9) system. For the first time, we observed a change in sign of the…

Electron-phonon (E-p) coupling incorporated density functional theory (DFT) based investigation of structural, electronic and vibrational properties of bulk MgSe and MgTe is presented. Electron-phonon coupling is incorporated to understand…

In this chapter the strength of electronic correlations in the normal phase of Fe-superconductors is discussed. It will be shown that the agreement between a wealth of experiments and DFT+DMFT or similar approaches supports a scenario in…

I study the lattice dynamics and electron-phonon coupling in non-centrosymmetric quasi-one-dimensional K$_2$Cr$_3$As$_3$ using density functional theory based first principles calculations. The phonon dispersions show stable phonons without…

The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard-, and striped-antiferromagnetic (AFM) spin configurations. First…

This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many…

We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach.…

Here we establish a more complete phase diagram for FeSe system, based on experimental results of nonstoichiometric Fe1-xSe single crystals that we have developed recently, as well as nearly stoichiometric FeSe single crystals. The…