相关论文: First Principles Calculations of Fe on GaAs (100)

We use density-functional theory to describe the initial stages of Fe film growth on GaAs(001), focusing on the interplay between chemistry and magnetism at the interface. Four features appear to be generic: (1) At submonolayer coverages, a…

Structure optimizations were performed for 1 and 2 monolayers (ML) of Fe on a 5 ML W(110) substrate employing the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The magnetic moments were also obtained for the…

First-principles calculations were conducted to investigate the structural, electronic and magnetic properties of single Fe atoms and Fe dimers on Cu2N/Cu(100). Upon adsorption of an Fe atom onto Cu2N/Cu(100), robust Fe-N bonds form,…

We have investigated the initial growth of Fe on GaAs(110) by means of density functional theory. In contrast to the conventionally used (001)-surface the (110)-surface does not reconstruct. Therefore, a flat interface and small diffusion…

FeAs- single layer is tested as a simple model for LaFeAsO and BaFe2As2 based on first-principles calculations using generalized gradient approximation (GGA) and GGA+U. The calculated single- layer geometric and electronic structures are…

First-principles calculations have been performed for the exchange interaction and exchange force between two magnetic Fe(100) thin films. It is shown that the magnitude of the calculated exchange force is of the order of $10^{-9} $N at…

An Fe/Au monatomic multilayer, consisting of alternating single Fe and Au layers, has been studied by means of the self-consistent full-potential linearized augmented plane wave method. We show by total energy minimization that this…

The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the…

Growth, electronic and magnetic properties of $\gamma'$-Fe$_{4}$N atomic layers on Cu(001) are studied by scanning tunneling microscopy/spectroscopy and x-ray absorption spectroscopy/magnetic circular dichroism. A continuous film of ordered…

The structural stability and electronic states of GaSe monolayer with trigonal-antiprismatic (AP) structure, which is a recently discovered new polymorph, were studied by first-principles calculations. The AP phase GaSe monolayer was found…

Surface magnetic properties of the pseudomorphic Fe(110) monolayer on a W(110) substrate are investigated from first principles as a function of the substrate thickness (up to eight layers). Analyzing the magnetocrystalline anisotropy…

We grow Fe film on (4 by 2)-GaAs(100) at low temperature, (~ 130 K) and study their chemical structure by photoelectron spectroscopy using synchrotron radiation. We observe the effective suppression of As segregation and remarkable…

Fe3Si/Al/Fe3Si/GaAs(001) structures were deposited by molecular-beam epitaxy and characterized by transmission and scanning electron microscopy, and x-ray diffraction. The first Fe3Si film on GaAs(001) is growing epitaxially as (001)…

We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…

Using first-principles calculations, we demonstrate that an Fe monolayer can assume very different magnetic phases on hexagonal hcp (0001) and fcc (111) surfaces of 4d- and 5d-transition metals. Due to the substrates' d-band filling, the…

The discovery of high temperature superconductivity in FeSe films on SrTiO3 substrate has inspired great experimental and theoretical interests. First-principles density functional theory calculations, which have played an important role in…

The magnetization distribution, its energetic characterization by the interlayer coupling constants and lattice dynamics of (001)-oriented Fe/Pt multilayers are investigated using density functional theory combined with the direct method to…

The magnetic properties of Mn, Co and Ni substituted Fe4N are calculated from first principles theory. It is found that the generalized gradient approximation reproduces with good accuracy the magnetic moment and equilibrium volume for the…

The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…

Magnetotransport measurements have been performed on two-dimensional electron gases formed at InAs(110) surfaces covered with a submonolayer of Fe. Hysteresis in the magnetoresistance, a difference in remanent magnetoresistance between…