Quantum size effects on the (0001) surface of double hexagonal close packed americium

Electronic structures of double hexagonal close-packed americium and the (0001) surface have been studied via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the surface energies and the work functions of the dhcp Am (0001) ultra thin films up to seven layers have been examined at nonmagnetic, ferromagnetic, and antiferromagnetic configurations with and without spin orbit coupling. The anti-ferromagnetic state including spin-orbit coupling is found to be the ground state of dhcp Am with the 5f electrons primarily localized. Our results show that both magnetic configurations and spin-orbit coupling play important roles in determining the equilibrium lattice constant, the bulk modulus as well as the localized feature of 5f electrons for dhcp Am. Our calculated equilibrium lattice constant and bulk modulus at the ground state are in good agreement with the experimental values respectively. The work function of dhcp Am (0001) 7-layer surface at the ground state is predicted to be 2.90 eV. The surface energy for dhcp Am (0001) semi-infinite surface energy at the ground state is predicted to be 0.84 J/m². Quantum size effects are found to be more pronounced in work functions than in surface energies.     

An all-electron LCGTO study of square and hexagonal plutonium monolayers

The linear combinations of Gaussian type orbitals fitting function (LCGTO-FF) method is used to study the electronic and geometrical properties of plutonium monolayers with square and hexagonal symmetry. The effects of several common approximations are examined: (1) scalar-relativity vs. full-relativity (i.e., with spin-orbit coupling included); (2) paramagnetic vs. spin-polarized; and (3) local-density approximation (LDA) vs. generalized- gradient approximation (GGA). The results indicate that spin-orbit coupling has a much stronger effect on the monolayer properties compared to the effects of spin-polarization. In general, the GGA is found to predict a larger lattice constant and a smaller cohesive energy compared to LDA predictions. We also find a significant compression of the monolayers compared to the bulk, contradicting the only other published result on a Pu monolayer. The current result supports the existence of a δ-like surface on α-Pu. Received 17 October 2001 Published online 6 June 2002     

A density functional study of atomic hydrogen and oxygen chemisorption on the relaxed (0001) surface of double hexagonal close packed americium

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the adlayer structure corresponding to coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold hollow hcp adsorption site was found to be the most stable site for H with chemisorption energies of 3.136 eV at the NSOC level and 3.217 eV at the SOC level. The respective distances of the H and O adatoms from the surface were found to be 1.196 ?and 1.164 ?. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.049–0.238 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The partial charges inside the muffin-tins, difference charge density distributions, and the local density of states have been used to analyze the Am-adatom bond interactions in detail. The implications of chemisorption on Am 5f electron localization-delocalization are also discussed.     

Spin–orbit coupling in low‐dimensional gold

We present experimental and theoretical evidence of the role played by the spin–orbit coupling in the electronic structure of a pseudomorphic Au monolayer on Nb(001) substrate. The bands found with the help of the angle‐resolved ultraviolet photoelectron spectroscopy (ARUPS) are compared with those obtained from ab initio self‐consistent calculations by the VASP and WIEN2k codes. The slab calculations are performed including geometric relaxation and using both the generalized‐gradient (GGA) and local‐density (LDA) approximations for the exchange–correlation energy. The dispersions and energy positions of the calculated bands agree with the experimentally determined band structure only if the LDA is used and the spin–orbit coupling is included. Therefore, both the structure relaxation and spin–orbit coupling are essential in understanding the electronic structure of the Au/Nb(001) system.

     

Ferroelectric Controlled Spin Texture in Two-Dimensional NbOI_2 Monolayer

The persistent spin helix(PSH) system is considered to have promising applications in energy-conservation spintronics because it supports an extraordinarily long spin lifetime of carriers.Here,we predict that the existence of PSH state in two-dimensional(2 D) ferroelectric NbOI_2 monolayers.Our first-principles calculation results show that there exists Dresselhaus-type spin-orbit coupling(SOC) band splitting near the conduction-band minimum(CBM) of the NbOI_2 monolayer.It is revealed that the spin splitting near CBM merely refers to out-of-plane spin configuration in the wave vector space,which gives rise to a long-lived PSH state that can be controlled by reversible ferroelectric polarization.We believe that the coupling characteristics of ferroelectric polarization and spin texture in NbOI_2 provide a platform for the realization of fully electric controlled spintronic devices.     

Structural, electronic and optical properties of SrCl2 under hydrostatic stress

The results of first-principles theoretical study of the structural, electronic and optical properties of SrCl₂ in its cubic structure, have been performed using the full-potential linear augmented plane-wave method plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this approach both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. We performed these calculations with and without spin-orbit interactions. Including spin-orbit coupling cause to lifts the triple degeneracy at Γ point and a double degeneracy at X point. Results are given for structural properties. The pressure dependence of elastic constants and band gaps are investigated. The dielectric function, reflectivity spectra and refractive index are calculated up to 30 eV. Also we calculated the pressure and volume dependence of the static optical dielectric constant.     

Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe

In this work, we have extended our study of the mechanical properties and the electronic structure of PbTe to include other Pb chalcogenide compounds (PbSe, PbS). The calculations were performed self-consistently using the scalar-relativistic full-potential linearized augmented plane wave method. Both the local density approximation (LDA) and the generalized gradient approximation (GGA) to density-functional theory were applied.The equilibrium lattice constants and the bulk modulus of a number of structures (NaCl, CsCl, ZnS) were calculated as well as the elastic constants for the structures (NaCl, CsCl). The NaCl structure is found to be the most stable one among all the three phases considered. We have found that the GGA predicts the elastic constants in good agreement with experimental data.Both the LDA and GGA were successful in predicting the location of the band gap at the L point of the Brillouin zone but they are inconclusive regarding the value of the band-gap width. To resolve the issue of the gap, we performed Slater-Koster (SK) tight-binding calculations, including the spin-orbit coupling in the SK Hamiltonian. The SK results that are based on our GGA calculations give the best agreement with experiment.Results are reported for the pressure dependence of the energy gap of these compounds in the NaCl structure. The pressure variation of the energy gap indicates a transition to a metallic phase at high pressure. Band structure calculations in the CsCl structure show a metallic state for all compounds. The electronic band structure in the ZnS phase shows an indirect band gap at the W and X point of the Brillouin zone.     

Influence of in-plane magnetic field on spin polarization in the presence of the oft-neglected k-Dresselhaus spin-orbit coupling

The influence of in-plane magnetic field on spin polarization in the presence of the oft-neglected k³-Dresselhaus spin-orbit coupling was investigated. The k³-Dresselhaus term can produce a limited spin polarization. The in-plane magnetic field plays a great role in the tunneling process. It can generate the perfect spin polarization of the electrons and the ideal transmission coefficient for spin up and down simultaneously. In energy scale, complete separation between spin up and down resonance was obtained by a relatively higher in-plane magnetic field while a comparatively lower in-plane magnetic field vanishes the spin separation. On the other hand, the spin relaxation can be suppressed by compensating the oft-neglected k³-Dresselhaus spin orbit coupling using a relatively lower in-plane magnetic field.     

Influence of correlation and temperature on the electronic structure of bulk and thin film GdN

The influence of correlation and temperature on the electronic structure of bulk and thin film GdN has been studied using the s-f model, which combines the one electron band structure with a many body procedure. The tight binding linear muffin tin orbital (TB-LMTO) method was used to obtain the one electron band structure of the system. The s-f exchange coupling constants for each band were obtained from the spin polarized band structure of the system using a mean field model. Correlation effects are found to be present in the system. However they are not sufficiently strong to cause a correlation induced splitting in the spectrum. Some bands of the thin films of GdN exhibit splitting at T=T_c and it is due to the combined effect of correlation and temperature. The conduction bands of both the bulk and the thin films of GdN exhibit a red shift with respect to temperature.     

The effects of Dresselhaus and Rashba spin-orbit interactions on the electron tunneling in a non-magnetic heterostructure

We theoretically investigate the electron transport properties in a non-magnetic heterostructure with both Dresselhaus and Rashba spin-orbit interactions. The detailed-numerical results show that (1) the large spin polarization can be achieved due to Dresselhaus and Rashba spin-orbit couplings induced splitting of the resonant level, although the magnetic field is zero in such a structure, (2) the Rashba spin-orbit coupling plays a greater role on the spin polarization than the Dresselhaus spin-orbit interaction does, and (3) the transmission probability and the spin polarization both periodically change with the increase of the well width.     

Consistency in formulation of spin current and torque associated with a variance of angular momentum

Based on the Noether's theorem, we develop systematically and rigorously the spin-dependent formulation of the conservation laws. The effect of the electronic polarization due to the spin-orbit coupling is included in the Maxwell equations. The polarization is related to the antisymmetric components of spin current, and it provides a possibility to measure the spin current directly. The variances of spin and orbit angular momentum currents imply a torque on the "electric dipole" associated with the moving electron. The dependencies of the torque on the polarization and the force on the motions of spin-polarized electrons in a two-dimensional electron gas with the Rashba spin-orbit coupling are discussed.     

Rashba spin-orbit effect on dwell time of electrons tunneling through semiconductor barrier

A study on characteristics of electrons tunneling through semiconductor barrier is evaluated, in which we take into account the effects of Rashba spin-orbit interaction. Our numerical results show that Rashba spin-orbit effect originating from the inversion asymmetry can give rise to the spin polarization. The spin polarization does not increase linearly but shows obvious resonant features as the strength of Rashba spin-orbit coupling increases, and the amplitudes of spin polarization can reach the highest around the first resonant energy level. Furthermore, it is found that electrons with different spin orientations will spend quite different time through the same heterostructures. The difference of the dwell time between spin-up and spin-down electrons arise from the Rashba spin-orbit coupling. And it is also found that the dwell time will reach its maximum at the first resonant energy level. It can be concluded that, in the time domain, the tunneling processes of the spin-up and spin-down electrons can be separated by modulating the strength of Rashba spin-orbit coupling. Study results indicate that Rashba spin-orbit effect can cause a nature spin filter mechanism in the time domain.     

Spin precession and electron spin polarization wave in [001]-grown quantum wells

We theoretically study the spatial behaviors of spin precessions modulated by an effective magnetic field in a two-dimensional electron system with spin-orbit interaction. Through analysis of interaction between the spin and the effective magnetic field, we find some laws of spin precession in the system, by which we explain some previous phenomena of spin precession, and predict a controllable electron spin polarization wave in [001]-grown quantum wells. The shape of the wave, like water wave, mostly are ellipse-like or circle-like, and the wavelength is anisotropic in the quantum wells with two unequal coupling strengths of the Rashba and Dresselhaus interactions, and is isotropic in the quantum wells with only one spin orbit interaction.     

Efficient spin filtering in a disordered semiconductor superlattice in the presence of Dresselhaus spin-orbit coupling

The influence of the Dresselhaus spin-orbit coupling on spin polarization by tunneling through a disordered semiconductor superlattice was investigated. The Dresselhaus spin-orbit coupling causes the spin polarization of the electron due to transmission possibilities difference between spin up and spin down electrons. The electron tunneling through a zinc-blende semiconductor superlattice with InAs and GaAs layers and two variable distance In_xGa_(1−x)As impurity layers was studied. One hundred percent spin polarization was obtained by optimizing the distance between two impurity layers and impurity percent in disordered layers in the presence of Dresselhaus spin-orbit coupling. In addition, the electron transmission probability through the mentioned superlattice is too much near to one and an efficient spin filtering was recommended.     

Valence fluctuations in CeIn3 under the effect of pressure

The impacts of pressure on the structural and electronic properties of CeIn₃ have been calculated. The calculations are performed in the presence and the absence of spin-orbit interaction as well as GGA+U using density functional theory within the PBE-GGA approximation. It is shown that energy and density of states analyses are considerably influenced by the spin-orbit interaction. The spin and orbital magnetic moments of Ce are calculated under pressure up to 22 GPa. An almost linear relation is observed between the magnetic moment and the density of states of Ce-4f at Fermi level. At ambient pressure, a good agreement between the values of the electric field gradients, EFG, and bulk modulus with experimental results is observed. The strongest anisotropy in charge distribution originates from In-5p orbital, which has the main contribution to EFG.     

Effect of Rashba interaction at normal metal/insulator interface on spin-orbit torque of ferromagnet/normal metal/insulator trilayers

Based on a spin drift-diffusion model, we theoretically investigate the spin-orbit torque in ferromagnet/normal metal/insulator trilayers with considering the Rashba interfacial spin-orbit coupling at the normal metal/insulator interface. We find that the spin-orbit torque shows the opposite normal-metal-thickness dependences for the bulk spin-orbit coupling effect in the normal metal layer and for the interfacial spin-orbit coupling effect at the normal metal/insulator interface, offering a way to disentangle these two spin-orbit coupling effects. Moreover, we show that the conventional interpretation based on the bulk spin-orbit coupling effect overestimates the spin Hall angle and underestimates the spin diffusion length of the normal metal layer, when the interfacial contribution is non-negligible. Our result, a concise analytic expression of the spin-orbit torque considering both bulk and interface spin-orbit coupling effects, will be useful to design and interpret experiments on spin-orbit torque experiments in ferromagnet/normal metal/insulator trilayers.     

The Shockley-type surface state on Ar covered Au(1 1 1): High resolution photoemission results and the description by slab-layer DFT calculations

We present a combined experimental (angle resolved photoemission: ARUPS) and theoretical study of the Shockley-type surface state in the L-gap of the (1 1 1)-face of Au covered with one monolayer of Ar. As known also from other systems consisting of rare-gas monolayers on noble metal (1 1 1) surfaces, the adsorbed rare-gas shifts the Shockley-state towards the Fermi level and increases the spin-orbit splitting, whereas the effective band mass remains unchanged. We analyze the observed changes by a comparison with ab initio slab-layer calculations based on the density functional theory (DFT), both within the local density approximation (LDA) and the generalized gradient approximation (GGA). Although the attractive van der Waals interaction between rare-gas and substrate is not properly considered in DFT there are considerable hybridization effects which allow to describe such weakly bound adsorbates quantitatively. We show to what extent the various DFT calculations correspond to the experimental results. Furthermore, we discuss the importance of lattice relaxation and the exact absorption position into the calculations.     

Effect of strain on geometric and electronic structures of graphene on Ru(0001) surface

The atomic and electronic structures of a graphene monolayer on a Ru(0001) surface under compressive strain are investigated by using first-principles calculations. Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the absence of the Ru(0001) substrate separately. Considering the strain induced by the lattice mismatch, we optimize the atomic structures and investigate the electronic properties of the graphene. Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene N×N superlattice and the substrate. The strain does not induce significant changes in electronic structure. Furthermore, the results calculated in the local density approximation (LDA) are compared with those obtained in the generalized gradient approximation (GGA), showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.     

Effects of the Rashba spin-orbit coupling on Hofstadter's butterfly

We study the effect of Rashba spin-orbit coupling on the Hofstadter spectrum of a two-dimensional tight-binding electron system in a perpendicular magnetic field. We obtain the generalized coupled Harper spin-dependent equations which include the Rashba spin-orbit interaction and solve for the energy spectrum and spin polarization. We investigate the effect of spin-orbit coupling on the fractal energy spectrum and the spin polarization for some characteristic states as a function of the magnetic flux α and the spin-orbit coupling parameter. We characterize the complexity of the fractal geometry of the spin-dependent Hofstadter butterfly with the correlation dimension and show that it grows quadratically with the amplitude of the spin-orbit coupling. We study some ground state properties and the spin polarization shows a fractal-like behavior as a function of α, which is demonstrated with the exponent close to unity of the decaying power spectrum of the spin polarization. Some degree of spin localization or distribution around +1 or -1, for small spin-orbit coupling, is found with the determination of the entropy function as a function of the spin-orbit coupling. The excited states show a more extended (uniform) distribution of spin states.