Related papers: Local structure of Fe impurity atoms in ZnO: bulk …
A first-principles DFT-GGA+U study of the doping of GaN with Cr, Mn, or Fe confirms a strong tendency for the formation of embedded clusters occupying Ga sites of the wurtzite and zinc blende phases of GaN. Within the employed computation…
Cobalt and silver co-doping has been undertaken in ZnO thin films grown by pulsed laser deposition in order to investigate the ferromagnetic properties in ZnO-based diluted magnetic materials and to understand the eventual relation between…
In recent times, two dimensional (2D) ZnO has attracted a great attention in the field of nano-research due to its extraordinary electronic, thermal and optical properties. In this paper, we have explored the effects of halogen impurity…
The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound…
Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…
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…
Recent experiments on Zn-doped 122-type iron pnictides, Ba(Fe$_{1-x-y}$Co$_y$Zn$_x$)$_2$As$_2$, are challenging our understanding of electron doping the 122s and the interplay between doping and impurity scattering. To resolve this enigma,…
We report a theoretical study of the effects of electronic correlations, magnetic properties, and chemical bonding in the recently synthesized high-pressure orthorhombic phase of FeN$_2$ using the DFT+dynamical mean-field theory approach.…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
Based on the Density Functional Theory calculations, we propose a new pathway toward compounds featuring flat [AgF2] layers which mimic [CuO2] layers in high-temperature oxocuprate superconductor precursors. Calculations predict the dynamic…
Co doped ZnV2O4 has been investigated by Synchrotron X-ray diffraction, Magnetization measurement and Extended X-ray absorption fine structure (EXAFS) analysis. With Co doping in the Zn site the system moves towards the itinerant electron…
In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the…
We study the structure, the formation and binding energies and the transfer levels of the zinc-phosphorus vacancy complex [Zn_In - V_P] in Zn doped p-type InP, as a function of the charge, using plane wave ab initio DFT-LDA calculations in…
In this work the electronic properties of Fe doped CuO thin films are studied by using a standard density functional theory. This approach is based on the abinitio calculations under the Korringa Kohn Rostoker coherent potential…
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…
We calculate the magnetic interactions between two nearest neighbor substitutional magnetic ions (Co or Mn) in ZnO by means of density functional theory and compare it with the available experimental data. Using the local spin density…
Based on first-principles calculation, it has been predicted that the magnetic anisotropy energy (MAE) in Co-doped ZnO (Co:ZnO) depends on electron-filling. Results show that the charge neutral Co:ZnO presents a "easy plane" magnetic state.…
We investigate the electronic and magnetic properties of (Ga,Mn)N nanocrystals using the density functional theory. We study both wurtzite and zinc-blende structures doped with one or two substitutional Mn impurities. For a single Mn dopant…
In the Fe-Mo based B-site ordered double-perovskite, A2FeMoO6.0, with iron in the mixed-valence II/III state, the valence value of Fe is not precisely fixed at 2.5 but may be fine-tuned by means of applying chemical pressure at the A-cation…
We recently reported the observation of room temperature ferromagnetism in mixtures of ZnO and Co3O4 despite the diamagnetic and antiferromagnetic character of these oxides respectively. Here we present a detailed study on the electronic…