Reversal of spin polarization in Fe/GaAs (001) driven by resonant surface states: first-principles calculations

A minority-spin resonant state at the Fe/GaAs(001) interface is predicted to reverse the spin polarization with the voltage bias of electrons transmitted across this interface. Using a Green's function approach within the local spin-density approximation, we calculate the spin-dependent current in a Fe/GaAs/Cu tunnel junction as a function of the applied bias voltage. We find a change in sign of the spin polarization of tunneling electrons with bias voltage due to the interface minority-spin resonance. This result explains recent experimental data on spin injection in Fe/GaAs contacts and on tunneling magnetoresistance in Fe/GaAs/Fe magnetic tunnel junctions.     

Spectral density of states for ferromagnetic Fe (001) surface

We present a calculation for the spectral density of surface states at the (001) surface of ferromagnetic Fe. We employ the transfer matrix formalism for a model hamiltonian with a nine function basis ($\text{s, p}$ and $\text{d}$ orbitals). The results are presented at the special symmetry points Γ, X and M. There are bona fide surface states located above the Fermi level at point X.     

Magnetism of CrO overlayers on Fe(001)bcc surface: first principles calculations

Riva et al. [Surf. Sci. 621, 55 (2014)] as well as Calloni et al. [J. Phys.: Condens. Matter 26, 445001 (2014)] have studied the oxydation of Cr films deposited on Fe(001)bcc through low-energy electron diffraction, Auger electron spectroscopy and scanning tunneling microscopy. In the present work we perform a density functional approach within Quantum Expresso code in order to study structural and magnetic properties of CrO overlayers on Fe(001)bcc. The calculations are performed using DFT+U. The investigated systems include O/Cr/Fe(001)bcc, Cr/O/Fe(001)bcc, Cr_0.25O_0.75/Fe(001)bcc, as well as the O coverage O _x /Cr/Fe(001)bcc (x = 0.25; 0.50). We have found that the ordered CrO overlayer presents an antiferromagnetic coupling between Cr and Fe atoms. The O atoms are located closer to the Fe atoms of the surface than the Cr atoms. The ground state of the systems O/Cr/Fe(001)bcc and Cr/O/Fe(001)bcc corresponds to the O/Cr/Fe(001)bcc system with a magnetic coupling c(2 × 2). The effect of the O monolayer on Cr/Fe(001)bcc changes the ground state from p(1 × 1) ↓ to c(2 × 2) and produces an enhancement of the magnetic moments. The O _x overlayer on Cr/Fe(001)bcc produces an enhancement of the Cr magnetic moments.     

Passivation of PEA~+ to MAPbI_3 (110) surface states by first-principles calculations

The MAPbI_3(110) surface with low indices of crystal face is a stable and highly compatible photosensitive surface.Since the electronic states on the surface can be detrimental to the photovoltaic efficiency of the device,they should be passivated.Phenylethylamine(PEA~+),as a molecular ligand,has been widely used in continuous degradation and interfacial charge recombination experiments,and has satisfactory performance in improving surface defects.Therefore,we construct an adsorption model of MAPbI_3 with small molecules,calculating the lattice structure and electronic properties of PEA~+-adsorbed MAPbI_3(110) surface.It is found that PEA~+ as apassivator can effectively weaken the electronic states and regulate the band gap of the MAPbI_3(110) surface.Before and after adding the passivator,the peak value of electronic state densities at MAPbI_3(110) surface is reduced by about 50%,and the band gap is apparently reduced.Moreover,by comparing the Bader atomic charge and spatial charge distributions before and after PEA~+'s adsorption on the surface of MAPbI_3,we observe a substantial change of PEA~+ charges,which suggests the surface states have been passivated by PEA~+.     

Revealing antiferromagnetic order of the Fe monolayer on W(001): spin-polarized scanning tunneling microscopy and first-principles calculations

We prove that the magnetic ground state of a single monolayer Fe on W(001) is c(2x2) antiferromagnetic, i.e., a checkerboard arrangement of antiparallel magnetic moments. Real space images of this magnetic structure have been obtained with spin-polarized scanning tunneling microscopy. An out-of-plane easy magnetization axis is concluded from measurements in an external magnetic field. The magnetic ground state and anisotropy axis are explained based on first-principles calculations.     

Relative energies of surface and defect states: ab initio calculations for the MgO (001) surface

We present the results of calculations of the energy levels of defects at the (001) surface of MgO relative to the top of the valence band and values of defect ionisation potentials and electron affinities. The calculations were made using an embedded cluster method in which a cluster of several tens of ions treated quantum mechanically is embedded in a finite array of polarisable and point ions modelling the crystalline potential and the classical polarisation of the host lattice. The calculated ionisation potential of the ideal surface, which fixes the position of the top of the valence band with respect to the vacuum level, is about 6.7 eV. This value is used as a reference for positioning the energy levels of three charge states of a surface anion vacancy, which are also calculated as ionisation energies with respect to the vacuum level. The surface and vacancy electron affinities are calculated using the same method. As a prototype low-coordinated surface site, we have considered a cube corner. Our calculations predict the splitting of the corner states from the top of the surface valence band by about 1.0 eV. Both unrelaxed and relaxed holes are strongly localised at the corner oxygen ion. The ionisation energies and electron affinities of the corner anion vacancy are calculated. The electrons in the F and F⁺ centres at the corner are shown to be significantly delocalised over surrounding Mg ions.     

Electronic structures and magnetism of Fe nanowires on Cu（001） and Ag（O01）： A first-principles study

The electronic structures and magnetism of Fe nanowires along the [110] direction on Cu（001） and Ag（001） [Fe（nw）/Cu（001） and Fe（nw）/Ag（001）] are investigated by using the all-electron full-potential linearized augmented plane wave method in the generalized gradient approximation. It is found that the magnetic moment of Fe atom for the Fe（nw）/Cu（001） is 2.99#B, which is slightly smaller than that （3.02μB） for the Fe（nw）/Ag（001） but much larger than that （2.22μB） for the bcc iron. The great enhancement of magnetic moment in the Fe nanowires can be explained by the Fe d-band narrowing and enhancement of the spin-splitting due to a reduction in coordination number, From the calculated spin-polarized layer-projected density of states, it is found that the Fe 3d-states are strongly hybridized with the adjacent Cu 3d-states in the Fe（nw）/Cu（001）, and there exists a strong hybridization between the Fe sp-and the adjacent Ag 4d-states in the Fe（nw）/Ag（001）.     

Valence surface electronic states on Ge(001)

The optical, electrical, and chemical properties of semiconductor surfaces are largely determined by their electronic states close to the Fermi level (E{F}). We use scanning tunneling microscopy and density functional theory to clarify the fundamental nature of the ground state Ge(001) electronic structure near E{F}, and resolve previously contradictory photoemission and tunneling spectroscopy data. The highest energy occupied surface states were found to be exclusively back bond states, in contrast to the Si(001) surface, where dangling bond states also lie at the top of the valence band.     

Anomalous anisotropic magnetoresistance in single-crystalline Co/SrTiO3(001) heterostructures

The anisotropic magnetoresistances (AMRs) in single crystalline Co(6 nm)/SrTiO₃(001) heterostructures from 5 K to 300 K with the current direction setting along either Co[100] or Co[110] are investigated in this work. The anomalous (normal) AMR is observed below (above) 100 K. With the current along Co[100] direction, the AMR shows negative longitudinal and positive transverse magnetoresistances at T< 100 K, while the AMR is inverse with the current along Co[110]. Meanwhile, the amplitude ratio between Co[110] and Co[100] is observed to be as large as 29 at 100 K. A crystal symmetry-adapted model of AMR demonstrates that interplay between the non-crystalline component and crossed AMR component results in the anomalous AMR. Our results may reveal more intriguing magneto-transport behaviors of film on SrTiO₃ or other perovskite oxides.     

Tunnelling anisotropic magnetoresistance of Fe/GaAs/Ag(001) junctions from first principles: effect of hybridized interface resonances

Results of first-principles calculations of the Fe/GaAs/Ag(001) epitaxial tunnel junctions reveal that hybridization of interface resonances formed at both interfaces can enhance the tunnelling anisotropic magnetoresistance (TAMR) of the systems. This mechanism is manifested by a non-monotonic dependence of the TAMR effect on the thickness of the tunnel barrier, with a maximum for intermediate thicknesses. A detailed scan of k(∥)-resolved transmissions over the two-dimensional Brillouin zone proves an interplay between a few hybridization-induced hot spots and a contribution to the tunnelling from the vicinity of the [Formula: see text] point. This interpretation is supported by calculated properties of a simple tight-binding model of the junction, which reproduce qualitatively most of the features of the first-principles theory.     

Spectral density of surface states: Clean W(001) surface

The transfer matrix approach is applied to calculate the spectral density of electronic states for the W(001) surface. We use a tight-binding hamiltonian with a nine function basis: 6s, 6p and 5d. Results for $\text{k}$ points along the Σ and ? symmetry lines are presented for occupied states. Both surface and bulk features of the spectral density are in good agreement with angularly resolved photoemission spectra.     

Chemisorption of Fe on Au-passivated Si（001） surface

The chemisorption of one monolayer of Fe atoms on a Au-passivated Si(001) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on an ideal Si(001) surface is also considered for comparison. The chemisorption energy and layer projected density of states for a monolayer of Fe atoms on Au-passivated Si(001) surface are calculated and compared with that of the Fe atoms on an ideal Si(001) surface. The charge transfer is investigated. It is found that the most stable position is at the fourfold hollow site for the adsorbed Fe atoms, which might sit below the Au surface. Therefore there will be a Au－Fe mixed layer at the Fe/Au－Si(100) interface. It is found that the adsorbed Fe atoms cannot sit below the Si surface, indicating that a buffer layer of Au atoms may hinder the intermixing of Fe atoms and Si atoms at the Fe/Au－Si(001) interface effectively, which is in agreement with the experimental results.     

High-resolution electron energy-loss spectroscopy analysis of Ag(001): discovery of a new surface longitudinal mode using first-principles phonon calculations

We present analysis of electron-energy loss spectra of Ag(001) using first-principles surface phonon and multiple scattering inelastic cross-section calculations. Excellent agreement with experiment is obtained. The study reveals a new longitudinal surface phonon at which causes the measured loss peak to shift as the incident energy is varied. These results demonstrate the importance of using accurate theory for proper interpretation of EELS spectra and indicate that force-constant models with adjustable parameters may be misleading.     

Diffusion driven concerted motion of surface atoms: Ge on Ge(001)

The diffusion of Ge dimers on the Ge(001) surface has been studied with scanning tunneling microscopy. We have identified three different diffusion pathways for the dimers: diffusion of on-top dimers over the substrate rows, diffusion across the substrate rows, and diffusion of dimers in the trough. We report on a heretofore unknown phenomenon, namely, diffusion driven concerted motion of substrate atoms. This concerted motion is a direct consequence of the rearrangement of substrate atoms in the proximity of the trough dimer adsorption site.     

Surface rumples and band gap reductions of cubic BaZrO3 (001) surface studied by means of first-principles calculations

Electronic properties of the (001) surface of cubic BaZrO$_{3}$ with BaO and ZrO$_{2}$ terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO$_{2}$-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO$_{2}$-terminated surface. Results of surface energy calculations reveal that the BaZrO$_{3}$ surface is likely to be more stable than the PbZrO$_{3}$ surface.     

Surface rumples and band gap reductions of cubic BaZrO3 （001） surface studied by means of first-principles calculations

Electronic properties of the （001） surface of cubic BaZrO3 with BaO and ZrO2 terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO2-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO2-terminated surface. Results of surface energy calculations reveal that the BaZrO3 surface is likely to be more stable than the PbZrO3 surface.     

Spectral density of surface states for TiO and VO: (001) surface

We present a calculation of the spectral density of states for crystals of TiO and VO with (001) cleaved surfaces. The transfer matrix formalism is employed, with a hamiltonian including the O 2p and the metal 3d orbitals. Slater-Koster parameters obtained by Mattheiss (1972) from a bulk calculation are used. The results are obtained at three special points in the 2D Brillouin zone for three different (001) planes: surface plane, plane immediately below it and bulk plane. In the neighborhood of the point M there is an intrinsic surface state and a surface resonance due to the hybridization between ligand and metal orbitals. The surface state has mixed e_g and p_z symmetry along the Σ symmetry line and lies above the Fermi level. No surface relaxation or reconstruction is considered.