相关论文: Fe dopant in ZnO: 2+ vs 3+ valency and ion-carrier…

Fe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on the same system reveal a ferromagnetic to paramagnetic…

In this paper we study, both with theoretical and experimental approach, the effect of iron doping in zirconia. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is…

Transition metal doping is known to increase the photosensitivity to visible light for photocatalytically active ZnO. We report on the electronic structure of nano-crystalline Fe:ZnO, which has recently been shown to be an efficient…

We report the doping high concentration of tetravalent Ge4+ ions (5 mol % for x = 0.05 to 30 mol % for x = 0.30) at the Fe3+ sites of Fe2-xGexO3 system by chemical coprecipitation route. The charge state of Fe and Ge ions has been modified…

We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized…

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…

By studying Fe-doped ZnO pellets and thin films with various x-ray spectroscopic techniques, and complementing this with density functional theory calculations, we find that Fe-doping in bulk ZnO induces isovalent (and isostructural) cation…

Recently theoretical works predict that some semiconductors (e.g. ZnO) doped with magnetic ions are diluted magnetic semiconductors (DMS). In DMS magnetic ions substitute cation sites of the host semiconductor and are coupled by free…

Here we report the structural, electrical and magnetic properties of Fe doped La0.7Ca0.3Mn1-xFexO3 with x = 0.0 to 1.0 prepared by conventional solid state reaction method. Simulated data on XRD shows an increase in volume with an increase…

We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…

We review pitfalls in recent efforts to make a conventional semiconductor, namely ZnO, ferromagnetic by means of doping with transition metal ions. Since the solubility of those elements is rather low, formation of secondary phases and the…

Fluorite CeO$_2$ doped with group IV elements is studied within the DFT and DFT+U framework. Concentration dependent formation energies are calculated for Ce$_{1-x}$Z$_x$O$_2$ (Z= C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with $0\leq x \leq 0.25$ and…

Double perovskite, (Sr1-xNdx)2FeMoO6, was doped with electrons through partial substitution of divalent Sr by trivalent Nd (0 < x < 0.2). The Fe valence and the degree of B-site order were probed by 57Fe Mossbauer spectroscopy. Replacing Sr…

Double-exchange mechanisms in RE$_{1-x}$AE$_{x}$MnO$_{3}$ manganites (where RE is a trivalent rare-earth ion and AE is a divalent alkali-earth ion) relies on the strong exchange interaction between two Mn$^{3+}$ and Mn$^{4+}$ ions through…

Here we employ both Fe K and L2,3 edge x-ray absorption near-edge structure (XANES) spectroscopy techniques to clarify that iron in the B-site ordered double-perovskite halfmetal, Sr2FeMoO6.0, possesses a mixed-valence state, FeII/III, and…

The realization of semiconductors that are ferromagnetic above room temperature will potentially lead to a new generation of spintronic devices with revolutionary electrical and optical properties. Transition temperatures in doped ZnO are…

In this study we explore, both from theoretical and experimental side, the effect of Fe doping in ZrO2 (ZrO2:Fe). By means of first principles simulation we study the magnetization density and the magnetic interaction between Fe atoms. We…

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…

Band gap engineering in SrTiO${}_{3}$ and related titanate perovskites has long been explored due to the intriguing properties of the materials for photocatalysis and photovoltaic applications. A popular approach in the materials chemistry…

An emerging branch of electronics, the optospintronics, would be highly boosted if the control of magnetic order by light is implemented in magnetic semiconductors nanostructures being compatible with the actual technology. Here we show…