Related papers: Engineering Electrochromism in Ni-Deficient NiO th…
We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…
Through CaH2 chemical reduction of a parent R3+Ni3+O3 perovskite form, superconductivity was recently achieved in Sr-doped NdNiO2 on SrTiO3 substrate. Using density functional theory (DFT) calculations, we find that stoichiometric NdNiO2 is…
$RE$NiO$_3$ is a negative charge transfer energy system and exhibits a temperature-driven metal-insulator transition (MIT), which is also accompanied by a bond disproportionation (BD) transition. In order to explore how hole doping affects…
Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using first-principles calculations, we demonstrate herein that the…
To explore how anion substitution modifies the existing magnetism in strongly correlated oxides, we investigate local electronic states and magnetic ordering in nickel oxide (NiO) induced by substituting oxygen (O) with nitrogen (N). Each N…
We report the optical and dielectric properties in hafnium (Hf)-doped lithium niobate (LN) crystals. We investigated samples of congruent composition with various doping concentration varying from 0 to 8 mol%. The clamped and unclamped…
The effects of nonmagnetic Zn and magnetic Ni substitution for Cu site on magnetism are studied by measurements of uniform magnetic susceptibility for lightly doped La_{2-x}Sr_xCu_{1-z}M_zO_4 (M=Zn or Ni) polycrystalline samples. For the…
Doping is one of the most common strategies for improving the photocatalytic and solar energy conversion properties of TiO$_2$, hence an accurate theoretical description of the electronic and optical properties of doped TiO$_2$ is of both…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we study structural, electronic, optical, thermoelectric,…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
The electronic, thermal, magnetic and optical properties of BN-codoped strontium oxide (SrO) monolayers are studied taking into account the interaction effects between the B and the N dopant atoms. The indirect band gap of a pure two…
The effect of sputtering power ($P$=60 W-180 W) on the electrochromic properties of nickel oxide films deposited on ITO-coated glass substrates by the RF magnetron sputtering technique was investigated. Crystalline structure and morphology…
Cu-doped NiO thin films were deposited on ITO substrates via spray pyrolysis at 450 {\deg}C for 1.5 minutes. XRD confirmed a cubic NiO structure, with Cu incorporation reducing crystallite size, increasing interplanar spacing, and expanding…
The controlled modification of the electronic properties of ZnO nanorods via transition metal doping is reported. A series of ZnO nanorods were synthesized by chemical bath growth with varying Co content from 0 to 20 atomic % in the growth…
Density functional calculations are carried out to understand and tailor the electrochemical profile diffusivity, band gap and open circuit voltage of transition metal doped olivine phosphate $LiFe_{1-x}M_{x}PO_{4}$ (M = V, Cr, Mn, Co and…
This study explores the optical properties of quantum dots doped with a Ni$^{2+}$ ion that interacts with a charged exciton. Systematic magneto-optical analysis reveals that the strain distribution at the Ni$^{2+}$ site significantly…
While defects such as oxygen vacancies in correlated materials can modify their electronic properties dramatically, understanding the microscopic origin of electronic correlations in materials with defects has been elusive. Lanthanum…
Iron-based high temperature superconductivity develops when the `parent' antiferromagnetic/orthorhombic phase is suppressed, typically by introduction of dopant atoms. But their impact on atomic-scale electronic structure, while in theory…
In this work, we report the combined effect of donor (Nd) and acceptor (Li) co-doping at the Zn-site of ZnO ceramics on structural, microstructural and dielectric properties. Combining experimental observations with DFT based theoretical…