Related papers: Electronic structure and spin dynamics of ACo2As2 …
We use NMR techniques to investigate the magnetic properties of BaCo2As2 single crystals, the non-superconducting end member of the Co-substituted iron-pnictide high Tc superconductor Ba(Fe1-xCox)2As2 with x = 1. We present 75As NMR…
The parent compounds of the recently discovered iron-arsenic (pnictide) high temperature superconductors transition into an intriguing spin density wave (SDW) phase at low temperatures. Progress in understanding this SDW state has been…
We investigate the antiferromagnetic insulating state of the recently discovered double perovskites Sr$_2$XOsO$_6$ (X$=$Sc, Mg) by using ab-initio calculations (based on Density Functional Theory and Dynamical Mean-Field Theory) to…
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear…
Transition-metal ions with $5d^2$ electronic configuration in a cubic crystal field are prone to have a vanishing dipolar magnetic moment but finite higher-order multipolar moments, and they are expected to exhibit exotic physical…
The interplay between electronic correlations and topological protection may offer a rich avenue for discovering emergent quantum phenomena in condensed matter. However, electronic correlations have so far been little investigated in Weyl…
The electronic structures of the ferromagnetic superconductors $\mathrm{UGe}_2$ and $\mathrm{UCoGe}$ in the paramagnetic phase were studied by angle-resolved photoelectron spectroscopy using soft X-rays ($h\nu =400-500$). The quasi-particle…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
Magnetic properties of the electride compound Y$_2$C were investigated by muon spin rotation and magnetic susceptibility on two samples with different form (poly- and single-crystalline), to examine the theoretically-predicted Stoner…
The electronic and magnetic properties of transition metal oxyhalide compound Co2TeO3Cl2 is investigated using first principle calculations within the framework of density functional theory. In order to find underlying spin lattice of this…
The electronic structures and topological properties of transition metal dipnictides $XPn_2$ ($X$=Ta, Nb; $Pn$=P, As, Sb) have been systematically studied using first-principles calculations. In addition to small bulk Fermi surfaces, the…
The 3$d$-5$d$ based double perovskites offer an ideal playground to study the interplay between electron correlation ($U$) and spin-orbit coupling (SOC) effect, showing exotic physics. The Sr$_2$FeIrO$_6$ is an interesting member in this…
We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…
The magnetic properties in the parent compounds are often intimately related to the microscopic mechanism of superconductivity. Here we report the first direct measurements on the electronic structure of a parent compound of the newly…
We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound LiV_2O_4. The augmented spherical wave calculations are based on density functional theory within the local…
We have investigated electronic and magnetic properties of the pyrite-type CoS_2 using the linearized muffin-tin orbital (LMTO) band method. We have obtained the ferromagnetic ground state with nearly half-metallic nature. The half-metallic…
Ir-based materials have drawn much attention due to the observation of insulating phase believed to be driven by spin-orbit coupling while Ir 5$d$ states are expected to be weakly correlated due to their large orbital extensions. IrO$_2$, a…
Motivated by the report of superconductivity in bilayer La$_3$Ni$_2$O$_7$ at high pressure, we examine the interacting electrons in this system. First-principles many-body theory is utilized to study the normal-state electronic properties.…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…
Electronic correlations in the Fe-pnictide BaFe2As2 are explored within LDA+DMFT, the combination of density functional theory with dynamical mean-field theory. While the correlated band structure is substantially renormalized there is only…