相关论文: Molecular Mechanism for Nitrogen fixation: first s…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
The Kekule pattern of the (anti)ferromagnetic exchange field on monolayer MoS2 can be induced by proximity to the (111) surface of BiFeO3 on both sides. The three-band tight binding model of the MoS2 layer with Kekule patterned exchange…
We report the synthesis and characterization of bulk form diluted magnetic semiconductors Ba(Zn1-2xMnxCox)2As2 (0 <= x <= 0.15) with a crystal structure identical to that of 122-type Fe-based superconductors. Mn and Co co-doping into the…
Zn-air battery (ZAB) has distinguished itself as new generation of energy storage device due to the high theoretical energy density and its performance relies on the oxygen reduction reaction (ORR) performance of the cathode catalysts.…
Single-crystal neutron diffraction has been used to determine the incommensurate magnetic structure of NaCu2O2, a compound built up of chains of edge-sharing CuO4 plaquettes. Magnetic structures compatible with the lattice symmetry were…
The elementary processes during the fixation of nitrogen by plasma catalysis are studied in a low-pressure plasma experiment using N$_2$ and O$_2$ as source gases. The formation of surface groups on an iron oxide foil are monitored with…
The ability to perform efficient electrical spin injection from ferromagnetic metals into two-dimensional semiconductor crystals based on transition metal dichalcogenide monolayers is a prerequisite for spintronic and valleytronic devices…
Various MSr2YCu2Oz (M1212 with M = Fe, Co, Al and Ga) compounds have been synthesized through a solid state reaction route. All these compounds are derived from the basic CuBa2YCu2O7 structure. Rietveld structural refinement of the…
The magnetic coupling between doped Mn atoms in clusters as well as crystals of GaN has been studied from first principles using molecular orbital theory for clusters and linearized muffin tin orbitals-tight binding formulation (LMTO-TB)…
Based on a multi-scale calculations, combining ab-initio methods with spin dynamics simulations, we perform a detailed study of the magnetic behavior of Ni2MnAl/Fe bilayers. Our simulations show that such a bilayer exhibits a small exchange…
We have probed the interface of a ferromagnetic/semiconductor (FM/SC) heterojunction by a combined high resolution photoemission spectroscopy and x-ray photoelectron diffraction study. Fe/ZnSe(001) is considered as an example of a very low…
The interplay between magnetism and crystal structures in three CaFe$_{2}$As$_{2}$ samples is studied. For the nonmagnetic quenched crystals, different crystalline domains with varying lattice parameters are found, and three phases…
Room temperature ferromagnetism of GaMnN thin films is awaked by a mild hydrogenation treatment of samples synthesized by molecular beam epitaxy. Local environment of Mn atoms is monitored by Mn-L2,3 near edge x-ray absorption fine…
Based on the energy level structure of neutral oxygen atom O and its anions, through in-depth analysis of the bonding process and formation mechanism of anion O$^{x-}$ ($1<x\leq{2}$) in oxide superconductors dominated by ionic bonds, we…
Ferroelectricity observed in thin film $\mathrm{HfO_2}$, either doped with Si, Al, etc. or in the $\mathrm{Hf_{0.5}Zr_{0.5}O_2}$ form, has gained great technical significance. However, the soft mode theory faces a difficulty in explaining…
Zn nanoclusters (NCs) are deposited by Low-energy cluster beam deposition technique. The mechanism of oxidation is studied by analysing their compositional and morphological evolution over a long span of time (three years) due to exposure…
For large-scale deployment and use of polymer electrolyte fuel cells, high-performance electrocatalysts with low platinum consumption are desirable. One promising strategy to meet this demand is to explore alternative materials that retain…
RNA-RNA binding is an important phenomenon observed for many classes of non-coding RNAs and plays a crucial role in a number of regulatory processes. Recently several MFE folding algorithms for predicting the joint structure of two…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
Chromium dioxide (CrO2) offers a rare example of metallic ferromagnetism among stoichiometric transition-metal oxides. What makes it even more remarkable is the half-metallic electronic structure. Today, CrO2 is widely used in…