Magnetic and electronic properties of Cr,Mn, and Fe adatoms on Si(001): A first-principles study

The magnetic and electronic properties of TM (TM=Cr, Mn, and Fe) adatoms adsorption on Si(001) surface are studied by means of the first-principles method. For the adsorption of a single TM atom on Si(001), we obtain decreasing spin moments and increasing adsorption energies as TM varies from Cr to Fe. In the case of TM dimers adsorption, the calculated results show that the spin coupling changes from antiferromagnetic (AFM) to ferromagnetic (FM) as the 3d electrons increased. AFM coupling is found to be preferred for Cr, while FM coupling is energetically favorable for Mn and Fe. In the case of TM wires, we find that the FM state is energetically preferred for Mn and Fe atoms on the Si(001) surface, while for Cr wires, the up–down–up state for P–M–M site Cr atoms seems to be more energy favorable. We also find that the silicon surfaces become metallic for the adsorption of TM wires.     

Magnetic and electric properties of (Fe,Co)/(Si,Ge) multilayers

We review selected results concerning the interlayer exchange coupling in Fe/Si _x Fe_1−x , Fe/Ge and Co/Si layered structures. Among the ferromagnet/semiconductor systems, Fe/Si structures are the most popular owing to their strong antiferromagnetic interlayer coupling. We show that such interaction depends not only on semiconducting sublayer thickness, but also on deposition techniques and on the chemical composition of the sublayer as well. In similar heterostructures e.g. Fe/Ge, antiferromagnetic coupling was observed only in ion-beam deposited trilayers at low temperatures. In contrast, in Fe/Ge multilayers deposited by sputtering, no such coupling was found. However, when the Ge is partially substituted by Si, antiferromagnetic interlayer coupling appears. For Co/Si multilayers, we observed a very weak exchange coupling and its oscillatory behavior. The growth of Co on Si occurs in an island growth mode. The evolution of magnetic loop shapes can be successfully explained by the interplay between interlayer coupling and anisotropy terms.     

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.     

Endoepitaxial growth of hexagonal-Fe13Ge8 islands on Cubic-Ge(001)

The growth and shape evolution of epitaxial Fe₁₃Ge₈ (hexagonal lattice) islands on single crystal Ge(001) (cubic lattice) substrate was observed in real time using an in situ ultra-high vacuum transmission electron microscope (TEM). Post-deposition high-resolution TEM in conjunction with stereographic projection enabled the identification of the interface structure between the Fe₁₃Ge₈ islands and the Ge substrate. Only one low-energy coherent interface formed via Fe₁₃Ge₈ islands growing into the substrate along the inclined Ge(11?1) plane. This indicates that minimization of net interfacial energy is the driving force for hexagonal Fe₁₃Ge₈ islands formation on Ge(001).     

Second-harmonic spectroscopy of Ge/Si(001) and Si1-xGex(001)/Si(001)

0.9 Ge_0.1(001)/Si(001) films with SH photon energies 3.1<2hν<3.5 eV near the bulk E₁ critical point of Si(001) or Si_0.9Ge_0.1(001). Ge was deposited on Si(001) by using atomic layer epitaxy cycles with GeH₄ or Ge₂H₆ deposition at 410 K followed by hydrogen desorption. As Ge coverage increased from 0 to 2 monolayers the SH signal increased uniformly by a factor of seven with no detectable shift in the silicon E₁ resonant peak position. SH signals from Si_0.9Ge_0.1(001)/Si(001) were also stronger than those from intrinsic Si(001). Hydrogen termination of the Si_0.9Ge_0.1(001) and Ge/Si(001) surfaces strongly quenched the SH signals, which is similar to the reported trend on H/Si(001). We attribute the stronger signals from Ge-containingsurfaces to the stronger SH polarizability of asymmetric Ge-Si and Ge-Ge dimers compared to Si-Si dimers. Hydrogen termination symmetrizes all dimers, thus quenching the SH polarizability of all of the surfaces investigated. Received: 13 October 1998 / Revised version: 18 January 1999     

Theory of adsorption: Ordered monolayers from Na to Cl on Si(001) and Ge(001)

First principles calculations of clean and adsorbate-covered surfaces of Si(001) and Ge(001) are reported. Chemical trends in the adsorption of ordered Na, K, Ge, As, Sb, S, Se and Cl overlayers are discussed. The calculations are based on the local-density approximation and employ non-local, norm-conserving pseudopotentials together with Gaussian orbital basis sets. The semi-infinite geometry of the substrate is properly taken into account by employing our scattering theoretical method. From total-energy minimization calculations we obtain optimal surface reconstructions which show asymmetric dimers for Si(001), Ge(001) and Ge:Si(001). For As:Si(001), Sb:Si(001) and Sb:Ge(001), we find symmetric adatom dimers in the equilibrium geometries. S or Se adlayers are found to be adsorbed in bridge positions forming a (1×1) unit cell with a geometry very close to the configuration of a terminated bulk lattice. Cl atoms adsorb on top of the dangling bonds of symmetric Si dimers residing in the first substrate-surface layer. Our calculations for Na:Si(001) and K:Si(001) confirm valley-bridge site adsorption for half monolayer coverage. For full monolayer alkali-metal coverage, adsorption in pedestal and valley-bridge positions is found to be energetically most favourable. The calculated optimal adsorption configurations are in excellent agreement with a whole body of recent experimental data on surface-structure determination. For these structural models, we obtain electronic surface band structures which agree very good with a wealth of data from angle-resolved photoemission spectroscopy investigations.     

Si/Gen/Si(001)异质结薄膜的掠入射荧光X射线吸收精细结构研究

利用掠入射荧光X射线吸收精细结构(XAFS)方法研究了在400℃的温度下分子束外延生长的Si/Ge_n/Si(001)异质结薄膜(n=1，2，4和8个原子层)中Ge原子的局域环境结构.结果表明，在1至2个Ge原子层(ML)生长厚度的异质结薄膜中，Ge原子的第一近邻配位主要是Si原子.随着Ge原子层厚度增加到4ML，Ge原子的最近邻配位壳层中的Ge-Ge配位的平均配位数增加到1.3.当Ge原子层厚度增加到8ML时，第一配位壳层中的Ge-Ge配位占的比例只有55%.这表明在400℃的生长条件下，Ge原子有很强的迁移到Si覆盖层的能力.随着Ge层厚度从1 增加到2，4和8ML，Ge原子迁移到Si覆盖层的量由0.5ML分别增加到1.5，2.0和3.0ML.认为在覆盖Si过程中Ge原子的迁移主要是通过产生Ge原子表面偏析来降低表面能和Ge层的应变能. 关键词： XAFS n/Si(001)异质膜')" href="#">Si/Ge_n/Si(001)异质膜 迁移效应     

Evidence for an anisotropy-induced non-collinear spin state in exchange-coupled Co/Cu(001)

The magnetization behaviour of a Co/Cu/Co(001) sandwich has been studied by magneto-optical Kerr effect measurements. The sample was grown by molecular beam epitaxy onto a sapphire (1 .2) substrate with a Cu/Cr/Nb(001) buffer system. The copper layer had the form of a wedge with the thickness range chosen to be around the second region of antiferromagnetic exchange coupling. The hysteresis loops in the regime of weak antiferromagnetic coupling show characteristic steps, which can be explained by an anisotropy-induced non-collinear spin state. Indication for a similar behaviour is also found in the regime of strong antiferromagnetic coupling. This behaviour is explained by taking into account the competition between anisotropy, interlayer exchange coupling and external field energy. The nature of this metastable non-collinear magnetization state is in marked contrast to the biquadratic (90°) exchange coupling which was discovered in Fe/Cr(001).     

Double diffraction spots in RHEED patterns from clean Ge(111) and Si(001) surfaces

In RHEED patterns from clean Ge(111) and Si(001) surfaces, extra diffraction spots have been observed with superlattice reflection spots due to Ge(111) 2 × 8 and Si(001) 2 × 1 surface structures. The extra spots have not been found out in many previous LEED and RHEED patterns of clean Ge(111) and Si(001) surfaces. When the Ge(111) and Si(001) samples were rotated about an axis normal to the surfaces so as to vary the incident direction of the primary electron beam, the intensity of the extra spots showed a remarkable dependence upon the incident direction and they became invisible in some incident directions, in spite of the experimental condition that an Ewald sphere intersected reciprocal lattice rods of the extra spots. In this study, the extra spots are understood as forbidden reflection spots resulting from double diffraction of superlattice reflections of the surface structures, and the remarkable dependence of their intensity upon the incident direction is explained in terms of excitation of the surface wave of the superlattice reflections. These results suggest that the intensity of diffraction spots in RHEED patterns may be greatly influenced by the surface wave excitation of fundamental and superlattice reflections.     

The CESR and spin wave studies of A-15 films in normal and superconducting states

The electron spin resonance studies have been reported for A-15 superconductors, namely Nb₃Ge, Nb₃Si and V₃Si possessing different T_c values and CESR, Platzmann-Wolff type spin waves, and spin waves of antiferromagnetic type are observed in all the samples. It is found that T_c of Nb₃Ge depends upon the presence and separation of spin wave absorptions from the CESR, and T_c is found to increase when the separation is reduced. It is concluded that the exchange interactions in the conduction band, as manifested by the behaviour of spin waves, are of antiferromagnetic type and they are responsible for superconductivity in A-15 materials studied.     

Adsorption of Au and Pt dimers on Ge(001) and Si(001): A first-principles study

Based on first-principles total energy calculations, the adsorption of Au and Pt dimers on Ge(001) and Si(001) surfaces are investigated. We find that the Au dimer on both Ge(001) and Si(001) show a similar result with the most stable configuration C, parallel to the substrate dimer row and located in the trough between the dimer rows, and the most unstable configuration A, parallel to and on the top of the substrate dimer row. On the other hand, Pt dimer on Ge(001) prefer the configuration D, perpendicular to the substrate dimer row and located in the trough between the dimer rows, while Pt dimer on Si(001) prefer both A and D configurations. The different structural stabilities of Au and Pt dimers on Ge(001) and Si(001) surfaces are attributed to the different electronic structures of Au and Pt atoms. These results are discussed with the reported data for III, IV and V group elements on Si(001).     

From antiferromagnetic to ferromagnetic coupling for V adatoms on Co(001) substrates

We discuss the polarization of V atoms on Co(001) substrates within density functional calculations. For sub-monolayer coverage the coupling between V and Co is clearly of antiferromagnetic type whereas it changes to ferromagnetic coupling in the case of a full V monolayer on Co(001). The results obtained in the case of a sub-monolayer coverage are in agreement with recent X-ray magnetic circular dichroism by Huttel et al. [Phys. Rev. B 68, 174405 (2003)]. The transition from antiferromagnetic coupling (in the case of sub-monolayer coverage) to ferromagnetic coupling (for a full monolayer coverage) is discussed in terms of local coordination numbers and V-Co hybridization. Comparison with Cr and Mn coverages on Co(001) complicates the problem: i) submonolayer Cr coverage stabilizes the antiferromagnetic coupling between Cr and Co atoms (like for V on Co(001) whereas a Cr monolayer on Co presents in-plane antiferromagnetic coupling; ii) submonolayer Mn coverage stabilizes now the ferromagnetic coupling between Mn and Co whereas a Mn monolayer on Co(001) presents an in-plane antiferromagnetic coupling. Competition between Co induced magnetism and surface induced magnetism at V sites is discussed.     

NiO-thickness dependent magnetic anisotropies in Fe/NiO/Au(001) and Fe/NiO/MgO(001) systems

The in-plane magnetic anisotropy of Fe/NiO bilayers was studied quantitatively as a function of NiO thickness using the magneto-optical Kerr effect with a rotating field. For NiO thicker than the ordering transition thickness, the total in-plane fourfold anisotropy of the Fe layer decreases with NiO thickness in Fe/NiO/Au(001), but increases in Fe/NiO/MgO(001). Our result indicates that the exchange coupling in an Fe/NiO bilayer might induce an additional in-plane fourfold anisotropy, and the opposite thickness dependent behaviors may be attributed to the different Ni²⁺ antiferromagnetic spin orientations for NiO films grown on Au(001) and MgO(001) surfaces.     

On the characteristics of AlGaN films grown on (111) and (001) Si substrates

High Al-content Al_xGa_1−xN films were deposited on (001) and (111) Si substrates at 1000 °C using high temperature AlN buffer layers. Experimental results show that Al_xGa_1−xN films grown on (111) Si substrates exhibit better crystalline quality than that in the films deposited on (001) Si substrates. Cracks were found in the high Al-content Al_xGa_1−xN/(111) Si samples but they were not observed in the Al_xGa_1−xN films grown on (001) Si substrates having the same film thicknesses and Al compositions. Based upon the results of X-ray diffraction (XRD) and transmission electron microscopy (TEM), it appears that mono-crystalline Al_xGa_1−xN films were achieved on (111) Si substrates while columnar structure was observed in the Al_xGa_1−xN/(001) Si samples. According to the depth profiles of Al_xGa_1−xN/Si samples using secondary ion mass spectroscopic (SIMS) analyses, enhanced Al inter-diffusion in the Al_xGa_1−xN/(001) Si samples was identified. Room temperature (RT) photoluminescence (PL) measurements of the Al_xGa_1−xN (x≦0.10)/(111) Si samples exhibit strong near band edge luminescence. The PL emission linewidth was found to decrease with the decrement of Al-content.     

Photoluminescence enhancement in double Ge/Si quantum dot structures

The luminescence properties of double Ge/Si quantum dot structures are studied at liquid helium temperature depending on the Si spacer thickness d in QD molecules. A seven-fold increase in the integrated photoluminescence intensity is obtained for the structures with optimal thickness d = 2 nm. This enhancement is explained by increasing the overlap integral of electron and hole wavefunctions. Two main factors promote this increasing. The first one is that the electrons are localized at the QD base edges and their wavefunctions are the linear combinations of the states of in-plane Δ valleys, which are perpendicular in k-space to the growth direction [001]. This results in the increasing probability of electron penetration into Ge barriers. The second factor is the arrangement of Ge nanoclusters in closely spaced QD groups. The strong tunnel coupling of QDs within these groups increases the probability of hole finding at the QD base edge, that also promotes the increase in the radiative recombination probability.     

Spin polarization in V(001) slabs

We discuss the onset of layered antiferromagnetic structure in very thin V(001) slabs in terms of the exchange integral J. We use a self-consistent real-space tight-binding method in the unrestricted Hartree-Fock approximation to the Hubbard Hamiltonian. Antiferromagnetic structures occur more readily, i.e. at smaller J values, than ferromagnetic structures. When both paramagnetic and antiferromagnetic solutions are present (for a J value greater than a critical value J_c), the layered antiferromagnetic solutions are always stable. The bilayer is found to be antiferromagnetically polarized; for three layer slabs two types of antiferromagnetic solution are obtained. Our results display the variety of possible magnetic behavior in metallic films and give some insight into the controversial situation on V(001) surface.     

X and K band ESR study of the Pb Interface centres in thermally oxidized p-type (001)Si wafers at low temperatures and influence of medium-dose As+ ion implantation

Electron spin resonance (ESR) experiments have been carried out at cryogenic temperatures (4.2 ? T ? 35 K) and room temperatures at 9.0 and 20.9 GHz on the P_b0 and P_b1 (commonly referred to as P_b) spin-active defects residing at the Si/SiO₂ interface. The ESR lineshapes were shown to display gaussian characteristics with inhomogeneous line broadenings amounting to 0.7 ± 0.1 and 0.2 ± 0.1 mT at K band for P_b0, and P_b1 respectively, whereas the oscillator strength of both signals followed the paramagnetic law (~ T^?1) down to 4.2 K within experimental error. In general the observed P_b spectrum appeared to have fewer peaks than in other observations, at most displaying two distinguishable lines. Mostly however, only one somewhat broad signal (of measured peak-to-peak linewidth >B_ptp ? 1.5 ± 0.15 mT and g = 2.0058 ± 0.0002 for $\text{\$}\text{?}$B 6 [001] was observed. By fully incorporating ΔB_ptp data for the first time in these observations and using computer simulations, it has been shown that the pervailing experimental spectrum always contains the signals from both kind of centers although mostly these are not separately discernable. Further, it emerged that the actual appearance of the experimental spectra is dirigated by the presence of a distribution of the SiIII unsaturated bond orientations around the ones normally prescribed by the Si crystallinity at the interface. It is found that for both centers this “angle” distribution predominantly occurs vertically with respect to the (001) interface plane. Ion implantation of 10¹⁴ As⁺ cm^?2 at 60 or 80 keV into the oxide layer of the Si/SiO₂ structure is shown to randomize the P_b dangling bond (DB) orientations (resulting in an isotropic g value behavior) but the effect of this is totally eliminated by subsequent annealing at 1000°C in N₂ ambient. It is argued that ESR has become a very sensitive means to study the “purity” of interfacial DB positions with respect to the Si single-crystal prescribed positions and to enable the display of collective fingerprints of the interface defects.     

Binding of electron states in multilayer strained Ge/Si heterostructures with type-II quantum dots

Mechanical strains in a multilayer Ge/Si(001) heterostructure with vertically aligned Ge nanoclusters (quantum dots) are calculated using an interatomic potential based on the Keating valence-force-field model. It is found that the nonuniform spatial elastic strain distribution in this medium gives rise to a three-dimensional potential well for electrons in the strained Si layers near Ge nanoclusters. The depth of the potential well reaches 100 meV, and its spatial dimensions are determined by the diameter of the Ge nanoclusters. For a structure consisting of four Ge islands 23 nm in diameter arranged one above another, the electron binding energies in this well and the spatial electron density distribution are determined. The ground state has an s-like symmetry and is characterized by an electron binding energy of ～95 and ～60 meV for the elemental composition of Ge in the nanoclusters c = 1 and c = 0.7, respectively. The existence of bound electron states in the conduction band of strained Si must lead to a relaxation of the selection rules that determine the low efficiency of the radiative recombination in indirect-gap semiconductors. This explains the high value of the oscillator strength observed for the interband transitions in multilayer Ge/Si(001) structures with vertical correlation of the arrangement of Ge nanoclusters.     

Exchange coupling in multilayers with semiconductors

Intrinsic and heat-induced exchange coupling exists between ferromagnetic films separated by non-magnetic semiconducting spacer layers. Magnetic coupling across thin amorphous layers of Si, SiO, Ge and Ge/Si heterostructures is described. Antiferromagnetic coupling occurs in a limited thickness range for Si and Si/Ge heterostructures, and ferromagnetic coupling is found for SiO, Ge, and certain thicknesses of Si and Si/Ge heterostructures. The coupling strength is very weak, of the order of a few 10^–6 J/m². It exhibits a pronounced temperature dependence with a positive temperature coefficient for both ferro- and antiferromagnetic couplings. The observations indicate that resonant tunneling through defect states in the spacer material mediates the exchange coupling.     

Density functional theory study on antiferromagnetic interactions in a silver (I) complex of nitronyl nitroxide

A one-dimensional (1D) silver (I) complex of nitronyl nitroxide with fairly strong antiferromagnetic interaction, in which the metal ions are diamagnetic, is investigated by means of the ab initio crystal orbital method based on the density functional theory. The calculated values of the magnetic coupling constant (J) are close to the experimental measured J value in the periodic system. The magneto-structural correlation reveals that the existence of an antiferromagnetic coupling pathway along nitronyl nitroxide units via silver (I) ion in this system. The spin population distribution also shows the existence of spin delocalization along the ONCNO–Ag–ONCNO, which affords a rational interpretation for the antiferromagnetic interaction mechanism.