Related papers: Electronic structure and magnetic interactions in …

Band structures of pressure-induced CeNiGe3 and exotic BCS-like YNiGe3 superconductors have been calculated employing the full-potential local-orbital code. Both the local density approximation (LDA) and LDA+U treatment of the…

The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…

The prominent role of electron-electron interactions in two-dimensional (2D) materials versus three-dimensional (3D) ones is at the origin of the great variety of fermionic correlated states reported in the literature. In this respect,…

The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…

Kondo hybridization in partially filled f-electron systems conveys significant amount of electronic states sharply near the Fermi energy leading to various instabilities from superconductivity to exotic electronic orders. UGe2 is a 5f heavy…

We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…

Spin fluctuations were studied over a wide momentum ($\hbar Q$) and energy ($E$) space in the frustrated $d$-electron heavy-fermion metal LiV$_2$O$_4$ by time-of-flight inelastic neutron scattering. We observed the overall $Q$$-$$E$…

We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…

LiV2O4, a frustrated mixed valent metal (d^1 <-> d^2), is argued to undergo two spin-screening processes. The first quenches the effective spin to produce the spin 1/2 behavior seen below room temperature[1], while the second produces the…

We investigate the electronic structure of Sr$_2$FeMoO$_6$ combining photoemission spectroscopy with a wide range of photon energies and electronic structure calculations based on first-principle as well as model Hamiltonian approaches to…

The electronic structure of four ternary-metal oxides containing isolated vanadate ions is studied. Zircon-type YVO4, YbVO4, LuVO4, and NdVO4 are investigated by high-pressure optical-absorption measurements up to 20 GPa. First-principles…

We report measurements on Ti$_4$MnBi$_2$, where a crystal structure involving linear chains of Mn ions suggests one-dimensional magnetic character. The electrical resistivity is metallic, consistent with the results of electronic structure…

The superconductor UCoGe is analyzed with electronic structure calculations using Linearized Augmented Plane Wave method based on Density Functional Theory. Ferromagnetic and antiferromagnetic calculations with and without correlations (via…

We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…

First-principles calculations of the electronic structure of members of the $R$NiC$_2$ series are presented, and their Fermi surfaces investigated for nesting propensities which might be linked to the charge-density waves exhibited by…

PdCrO$_2$ is material which has attracted interest due to the coexistence of metallic conductivity associated with itinerant Pd 4d electrons and antiferromagnetic order arising from localized Cr spins. A central issue is determining to what…

First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…

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,…

The electronic structures of the heavy-fermion superconductor CeRh$_2$As$_2$ with the local inversion symmetry breaking and the reference material LaRh$_2$As$_2$ have been investigated by using experimental optical conductivity…

We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3$d^5$ and…