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We reproduce the electronic properties of FeSe in the high-temperature phase within an ab initio framework that includes screened Fock exchange and local dynamical correlations. We robustly capture the experimental band structure, as long…

Angle-resolved photoemission spectroscopy (ARPES) is one of the most direct methods of studying the electronic structure of solids. By measuring the kinetic energy and angular distribution of the electrons photoemitted from a sample…

Co$_3$Sn$_2$S$_2$ has been established as a prototype of magnetic Weyl semimetal, exhibiting a ''giant'' anomalous Hall effect in its ferromagnetic phase. An attractive feature of this material is that Weyl points lie close to Fermi level,…

Using numerical techniques we study the spectral function $A(k,\omega)$ of a spin-fermion model for cuprates in the regime where magnetic and charge domains (stripes) are developed upon hole-doping. From $A(k,\omega)$ we study the…

A hallmark of the iron-based superconductors is the strong coupling between magnetic, structural and electronic degrees of freedom. However, a universal picture of the normal state properties of these compounds has been confounded by recent…

The electronic structure of NaFeAs is studied with angle resolved photoemission spectroscopy on high quality single crystals. Large portions of the band structure start to shift around the structural transition temperature, and smoothly…

Doping via electrostatic gating is a powerful and widely used technique to tune the electron densities in layered materials. The microscopic details of how these setups affect the layered material are, however, subtle and call for careful…

Electron-doped TiNCl is a superconductor, for which exotic mechanisms of the superconductivity have been discussed. However, difficulty in preparing large single-phase samples has prevented the direct observation of its electronic structure…

Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…

Janus monolayer transition metal dichalcogenides (TMDs), created by post-growth substitution of the top chalcogen layer, represent a new direction for engineering 2D crystal properties. However, their rapid ambient degradation and the…

In the hole-doped cuprates, a small amount of carriers suppresses antiferromagnetism and induces superconductivity. In the electron-doped cuprates, on the other hand, superconductivity appears only in a narrow range of high electron…

The electronic and magnetic properties of a new diluted magnetic semiconductor (DMS) Ba$_{1-x}$K$_{x}$(Zn$_{1-y}$Mn$_{y}$)$_{2}$As$_{2}$, which is isostructural to so-called 122-type Fe-based superconductors, are investigated by x-ray…

Density functional methods have been used to study the crystal, electronic and magnetic structures of new ordered double perovskites A2NRuO6 (A2 = Ba2, BaLa; N = V, Cr, Fe). In the doped compounds, the A-site was replaced by 1:1 of Ba and…

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…

We present a density functional study of Fe doped into the tetrahedral and octahedral cation sites of the wide band gap spinel ZnGa$_2$O$_4$. We calculate the electronic structure for different substitutions and discuss the magnetic and…

Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…

We present the results of extended theoretical LDA+DMFT calculations for a new iron-pnictide high temperature superconductor NaFeAs compared with the recent high quality angle-resolved photoemission (ARPES) experiments on this system [1].…

Ferromagnetic semiconductors promise the extension of metal-based spintronics into a material system that combines widely tunable electronic, optical, and magnetic properties. Here, we take steps towards realizing that promise by achieving…

We have performed a systematic angle-resolved photoemission spectroscopy (ARPES) study of the high-Tc cuprates La2-xSrxCuO4, ranging from the underdoped insulator to the superconductor to the overdoped metal. We have revealed a systematic…

Ge$_{1-x}$Fe$_{x}$ (Ge:Fe) shows ferromagnetic behavior up to a relatively high temperature of 210 K, and hence is a promising material for spintronic applications compatible with Si technology. We have studied its electronic structure by…