Related papers: Electronic Structure and Doping in BaFe$_2$As$_2$ …

We calculate the effect of local magnetic moments on the electron-phonon coupling in BaFe$_{2}$As$_{2}+\delta$ using the density functional perturbation theory. We show that the magnetism enhances the total electron-phonon coupling by $\sim…

We studied the electronic structures of LaOFeP under applied pressure using first-principles calculations. The electronic density of states at the Fermi level decreases continuously with increasing pressure. The electron branches of Fermi…

Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties,…

We show that the Fermi surface (FS) in the antiferromagnetic phase of BaFe$_2$As$_2$ is composed of one hole and two electron pockets, all of which are three dimensional and closed, in sharp contrast to the FS observed by angle-resolved…

Direct quantitative correlations between the orbital order and orthorhombicity is achieved in a number of Fe-based superconductors of 122 family. The former (orbital order) is calculated from first principles simulations using…

Ab initio calculations and angle-resolved photoemission experiments show that the bulk and surface electronic structure of Weyl semimetal candidate MoTe$_2$ changes significantly by tuning the chemical potential by less than 0.4 eV.…

The spin dynamics in single crystal, electron-doped Ba(Fe1-xCox)2As2 has been investigated by inelastic neutron scattering over the full range from undoped to the overdoped regime. We observe damped magnetic fluctuations in the normal state…

We studied the pressure effects on the electronic and structural properties of LaOFeAs by first-principles calculations. For the anti-ferromagnetic (AFM) phase with stripe- like aligned Fe spins, the electronic density of states at the…

We demonstrate how weak hybridization can lead to apparent heavy doping of 2d materials even in case of physisorptive binding. Combining ab-intio calculations and a generic model we show that strong reshaping of Fermi surfaces and changes…

We report electronic structure calculations for BaTi$_2$Sb$_2$O and discuss the results in relation to the observed superconductivity of this material when hole doped with Na. The Fermi surface shows several sheets. These include a nested…

We study how Co- and Ni-substitution affect the electronic structure of the iron-based superconductor, LaFeAsO. We perform {\it ab initio} supercell calculations and unfold the first Brillouin zone (BZ) to calculate the spectral function in…

Newly discovered Bi-O-S compounds remain an enigma in attempts to understand their electronic properties. A recent study of Bi$_{4}$O$_{4}$S$_{3}$ has shown it to be a mixture of two phases, Bi$_{2}$OS$_{2}$ and Bi$_{3}$O$_{2}$S$_{3}$, the…

The electronic and magnetic properties of the new hydride superconductor CaFeAsH, which superconducts up to 47 K when electron-doped with La, and the isovalent alloy system CaFeAsH$_{1-x}$F$_x$ are investigated using density functional…

We present an analytically solvable model for correlated electrons, which is able to capture the major Fermi surface modifications occurring in both hole- and electron-doped cuprates as a function of doping. The proposed Hamiltonian…

Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…

Single crystals of Ba$_{1-x}$Na$_x$Fe$_2$As$_2$ with $x$ = 0, 0.25, 0.35, 0.4 were grown using a self-flux high temperature solution growth technique. The superconducting and normal state properties were studied by temperature dependent…

Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…

Insulating FeGa$_3$ poses peculiar puzzles beyond the occurrence of an electronic gap in an intermetallic compound. This Fe-based material has a very distinctive structural characteristic with the Fe atoms occurring in dimers. The…

The Fermi surface (FS) of Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi2212) predicted by band theory displays Bi-related pockets around the $(\pi,0)$ point, which have never been observed experimentally. We show that when the effects of hole…

In FeSe-derived superconductors, the lack of a systematic and clean control on the carrier concentration prevents the comprehensive understanding on the phase diagram and the interplay between different phases. Here by K dosing and angle…