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The electronic and magnetic properties of Fe/GaAs(001) magnetic junctions are investigated using first-principles density-functional calculations. Abrupt and intermixed interfaces are considered, and the dependence of charge transfer, magnetization profiles, Schottky barrier heights, and spin polarization of densities of states on interface structure is studied. With As-termination, an abrupt interface with Fe is favored, while Ga-terminated GaAs favors the formation of an intermixed layer with Fe. The Schottky barrier heights are particularly sensitive to the abruptness of the interface. A significant density of states in the semiconducting gap arises from metal interface states. These spin-dependent interface states lead to a significant minority spin polarization of the density of states at the Fermi level that persists well into the semiconductor, providing a channel for the tunneling of minority spins through the Schottky barrier. These interface-induced gap states and their dependence on atomic structure at the interface are discussed in connection with potential spin-injection applications.
Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in the vicinity
Magnetic oxyselenides have been the topic of research for several decades being first of interest in the context of photoconductivity and thermoelectricity owing to their intrinsic semiconducting properties and ability to tune the energy gap through
We have studied NpPdSn by means of the heat capacity, electrical resistivity, Seebeck and Hall effect, $^{237}$Np M{o}ssbauer spectroscopy, and neutron diffraction measurements in the temperature range 2-300 K and under magnetic fields up to 14 T. Np
We have studied the influence of alloying copper with amorphous arsenic sulfide on the electronic properties of this material. In our computer-generated models, copper is found in two-fold near-linear and four-fold square-planar configurations, which
We applied soft X-ray absorption spectroscopy to study the Ti L-edge in ferroelectric capacitors using a modified total electron yield method. The inner photo currents and the X-ray absorption spectra were polarization state dependent. The results ar