Related papers: High-density electron doping of SmNiO$_3$ from fir…

Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…

The recent discovery of superconductivity in Ruddlesden-Popper bilayer nickelate La3Ni2O7 under pressure has drawn a lot of interest. La3Ni2O7 is isostructural with cuprates in some respect. Investigation of its properties will undoubtedly…

We study mechanisms of control of charge state and concentration of different point defects in doped insulating crystals. The approach is based on the density functional theory calculations. We apply it to the problem of obtaining of…

Employing the four-band tight-binding model we study theoretically the doping dependence of the spin response in the normal state of novel Fe-based pnictide superconductors. We show that the commensurate spin density wave (SDW) transition…

The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…

We report a study of magnetic, thermal, and transport properties of La(3+) substituted Sr2RuO4, performed in order to investigate the effects of additional electron doping in this correlated metal. A gradual enhancement of the electronic…

We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermionCeCoIn5using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization…

A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…

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…

Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO$_3$). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically…

We develop a first-principles theoretical approach to doping in field-effect devices. The method allows for calculation of the electronic structure as well as complete structural relaxation in field-effect configuration using…

We investigate the role of electron correlation and disorder on the electronic structure of layered nickelate (La$_{0.5}$Sr$_{0.5}$)$_2$NiO$_4$ using core level and valence band photoemission spectroscopy in conjunction with density…

We investigate the effect of spatial doping of the Mott insulator LaVO$_3$ by inserting a few layers of the correlated metal SrVO$_3$ in multilayer geometries. Using density functional theory in combination with dynamical mean-field theory,…

Incommensurate (IC) charge-order (CO) and spin density wave (SDW) order in electron doped SrMn1-xWxO3-{\delta} (x= 0.08 to 0.1875) have been studied using neutron diffraction.The study highlights the drastic effect of electron doping on the…

In cuprates, the strong correlations in proximity to the antiferromagnetic Mott insulating state give rise to an array of unconventional phenomena beyond high temperature superconductivity. Developing a complete description of the ground…

We report on detailed structural, electronic and magnetic studies of GdMn$_{1-x}$Cr$_x$O$_3$ for Cr doping levels 0 $\le$ $x$ $\le$ 1. In the solid solutions, the Jahn-Teller distortion associated with Mn$^{3+}$ ions gives rise to major…

We report electron doping effects by Ni in K$_{x}$Fe$_{2-\delta-y}$Ni$_{y}$Se$_{2}$ (0.06 $\leq$ $y$ $\leq$ 1.44) single crystal alloys. A rich ground state phase diagram is observed. Small amount of Ni ($\sim$ 4\%) suppressed…

Combining experiments with first principles calculations, we show that site-specific doping of Mn into SrTiO3 has a decisive influence on the dielectric properties of these doped systems. We find that phonon contributions to the dielectric…

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…

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.…