Density functional study of ferromagnetism in alkali metal thin films

Electronic and magnetic structures of (1 0 0) films of K and Cs, having thicknesses of one to seven layers, are calculated within the plane-wave projector augmented wave (PAW) formalism of the density functional theory (DFT), using both local spin density approximation (LSDA) and the PW91 generalized gradient approximation (GGA). Only a six-layer Cs film is found to have a ferromagnetic (FM) state which is degenerate with a paramagnetic (PM) state within the accuracy of these calculations. These results are compared with those obtained from calculations on a finite-thickness uniform jellium model (UJM), and it is argued that within LSDA or GGA, alkali metal thin films cannot be claimed to have an FM ground state. Relevance of these results to the experiments on transition metal-doped alkali metal thin films and bulk hosts are also discussed.     

Fabrication and Characterization of Ultrathin Graphene Oxide/Poly(Vinyl Alcohol) Composite Films via Layer-by-Layer Assembly

Novel multilayer ultrathin films comprised of graphene oxide (GO) and poly(vinyl alcohol) (PVA) were fabricated through a layer-by-layer (LBL) assembly technique. GO could self-assemble onto quartz substrates alternately with PVA via hydrogen-bonding interactions. X-ray diffraction, atomic force microscopy, and transmission electron microscopy analysis revealed that GO was exfoliated to monolayers. The ultrathin films, with PVA/GO multilayer structures fabricated by LBL assembly, were characterized by ultraviolet-visible spectroscopy and X-ray diffraction analysis, confirming that the assembly of the multilayer films was quantitative and reproducible.     

Optical properties of anatase and rutile TiO_2 studied by GGA + U

The optical properties of thermally annealed TiO_2 samples depend on their preparation process, and the TiO_2 thin films usually exist in the form of anatase or rutile or a mixture of the two phases. The electronic structures and optical properties of anatase and rutile TiO_2 are calculated by means of a first-principles generalized gradient approximation(GGA) +U approach. By introducing the Coulomb interactions on 3d orbitals of Ti atom(U~d) and 2p orbitals of O atom(U~p), we can reproduce the experimental values of the band gap. The optical properties of anatase and rutile TiO_2 are obtained by means of the GGA+U method, and the results are in good agreement with experiments and other theoretical data. Further, we present the comparison of the electronic structure, birefringence, and anisotropy between the two phases of TiO_2. Finally,the adaptability of the GGA+U approach has been discussed.     

椭圆偏振光谱表征单晶硅衬底上生长的非晶硅和外延硅薄膜

本文采用射频等离子体增强化学气相沉积(rf-PECVD)技术在单晶硅衬底上沉积了两个系列的硅薄膜. 通过对样品进行固定角度椭圆偏振测试, 结果表明第一个系列硅薄膜为非晶硅, 形成了突变的a-Si:H/c-Si异质结构, 此结构在HIT电池中有利于形成好的界面特性, 对于非晶硅薄膜采用通常的Tauc-Lorentz摇摆模型(Genosc)拟合结果很好; 第二个系列硅薄膜为外延硅, 对于外延硅薄膜, 随着膜厚增加晶化率降低, 当外延硅薄膜厚度为46 nm时开始非晶硅生长. 对于外延硅通常采用EMA模型(即将硅薄膜体层看成由非晶硅和c-Si构成的混合层)拟合结果较好, 当硅薄膜中出现非晶硅生长时, 将体层分成混合层和非晶硅两层, 采用三层模型拟合结果很好. 本文证实了椭偏光谱分析采用不同的模型可对单晶硅衬底上不同结构的硅薄膜进行有效表征.     

Influence of Surface Transition Layers on Phase Transformation and Pyroelectric Properties of Ferroelectric Thin Film

Taking into account surface transition layers （STLs）, we study the phase transformation and pyroelectric properties of ferroelectric thin films by employing the transverse Ising model （TIM） in the framework of the mean field approximation. The distribution functions representing the intra-layer and inter-layer couplings between the two nearest neighbour pseudo-spins are introduced to characterize STLs. Compared with the results obtained by the traditional treatments for the thin films using only the single surface transition layer （SSL）, it is shown that the STL model reflects a more realistic and comprehensive situation of films. The effects of various parameters on the phase transformation properties have shown that STL can make the Curie temperature of the film higher or lower than that of the corresponding Sulk material, and the thickness of STL is a key factor influencing the film properties. For a film with definite thickness, there exists a critical STL thickness at which ferroelectricity will disappear when the intra-layer and inter-layer interactions are weak.     

Phase diagram of the fcc(1 1 0) surfaces with adsorbate-induced missing-row reconstructions

The phase diagram of the fcc(1 1 0) surfaces with missing-row reconstructions induced by adatoms, is calculated by use of the Blume–Emmery–Griffiths model. In the model, we introduce adatom–adatom interactions to determine surface structures and dipole–dipole interactions to describe the effect of zigzag adsorption. The interactions between nearest-neighbor (NN) and next-nearest-neighbor (NNN) rows are considered. The calculation of the temperature versus adatom chemical potential phase diagram is performed using mean-field approximation. It is indicated that if NN and NNN interactions are competitive, there appear either dipole or coverage modulated (incommensurate) phases at high temperatures for a wide range of the interactions.     

A novel type of domain walls with two-dimensional magnetization distribution in magnetic triaxial films

On the basis of numerical minimization of total energy in magnetic triaxial ferromagnetic films with a surface of a (1 1 0)-type, we investigated two-dimensional structures of domain walls within a rigorous micromagnetic approach that takes into account all the main interactions including the dipole–dipole one. Novel two-vortex and three-vortex domain wall structures are established to exist. The profiles of domain wall structures and their stability regions are studied.     

双磁垒中电子的隧穿效应

采用平面波近似数值方法解非均匀磁场中电子的薛定谔方程,计算了在半导体异质结上沉积带状导电薄膜(通有电流)或I型超导材料产生的两种类型的双磁垒体系的电子隧道结构,以及相应的弹射(ballistic)电导,得知这两种体系的电子隧穿情形差异较大,而它们的电导结构却很相似.     

Substrate clamping effects on irreversible domain wall dynamics in lead zirconate titanate thin films

The role of long-range strain interactions on domain wall dynamics is explored through macroscopic and local measurements of nonlinear behavior in mechanically clamped and released polycrystalline lead zirconate-titanate (PZT) films. Released films show a dramatic change in the global dielectric nonlinearity and its frequency dependence as a function of mechanical clamping. Furthermore, we observe a transition from strong clustering of the nonlinear response for the clamped case to almost uniform nonlinearity for the released film. This behavior is ascribed to increased mobility of domain walls. These results suggest the dominant role of collective strain interactions mediated by the local and global mechanical boundary conditions on the domain wall dynamics. The work presented in this Letter demonstrates that measurements on clamped films may considerably underestimate the piezoelectric coefficients and coupling constants of released structures used in microelectromechanical systems, energy harvesting systems, and microrobots.     

Rectangular lattice gas model with competing interactions and the two-dimensional ANNNI model in a field

A lattice gas model with short range competing interactions for adsorption on (110) surfaces of fcc crystals, in particular for O/Pd(110), as well as its Ising analog, the two-dimensional ANNNI model with antiferromagnetic axial nearest and next-nearest neighbour interactions in a field, are studied using the free fermion approximation and Monte Carlo techniques. The phase diagrams display different commensurate phases and incommensurate regions. Static and dynamic aspects of topological defects (walls and dislocations) characterising the incommensurate structures are investigated.     

The electron-ion interactions in tetragonal metals

The electron-ion interactions are evaluated exactly over the actual shape of the atomic polyhedron, instead of approximating it by a sphere or an ellipsoid, by making use of simple co-ordinate axes transformations and lattice symmetry in the case of fct and bct structures. It is shown that there are several alternative ways of expressing the interference factor,S(q), one of which was obtained by Sharan and others in the case of indium. By comparing these expressions with the latter, with those of corresponding cubic structures as well as with those obtained under spherical approximation respectively, the crystallographic equivalence and stability of tetragonal structures as well as the validity of Wigner-Seitz approximation are discussed.     

Transformation of the structure of smectic liquid crystals associated with frustration and the surface of ultrathin films

Frustrations associated with competition between interlayer interactions in smectic liquid crystals and geometric frustrations are responsible for variety of interesting physical phenomena, formation of unusual structures, and transitions between them. Owing to the possibility of the preparation of ultrathin freely suspended smectic nanofilms and a single-layer change in their thickness (by one molecular layer), smectic films are unique objects for the study of ordered structures in a limited geometry. Effects associated with frustration and the nanothickness of smectic films have been discussed.     

Effects of the transverse Ising model parameters on the polarizations of multi-surface ferroelectric thin films

The layer polarizations and average polarizations of multi-surface ferroelectric thin films described by the transverse Ising model (TIM) have been studied within the framework of a Green’s function technique. The effects of the exchange interactions and transverse field parameters on the polarizations are discussed systemically. By performing a higher-order decoupling to the Fermi-type Green’s functions, the numerical results beyond those of the usual mean-field approximation are obtained. It is shown that the larger the exchange interaction, the larger the layer polarization and the average polarization; the larger the transverse field, the smaller the polarization.     

Magnetic properties of disordered structures deposited on reconstructed substrates

The magnetic properties of disordered layered structures grown on surface-reconstructed substrates are studied with respect to percolation and random fields phenomena. Both the layered site-dilution and fluctuating magnetic field are considered in the frame of the Ising model to describe the structural disorder in a deposited layer. The results of effective field calculations superior to the standard molecular field approximation are qualitatively comparable with the experimental data previously obtained for Fe films deposited on GaAs(001) (4×2)-reconstructed surface.     

Variational approximations in discrete nonlinear Schrödinger equations with next-nearest-neighbor couplings

Solitons of a discrete nonlinear Schrödinger equation which includes the next-nearest-neighbor (NNN) interactions are studied by means of a variational approximation (VA) and numerical computations. A large family of multi-humped solutions, including those with a nontrivial intrinsic phase structure, which is a feature particular to the system with the NNN interactions, are accurately predicted by the VA. Bifurcations linking solutions with the trivial and nontrivial phase structures are captured remarkably well by the analysis, including a prediction of the corresponding critical parameter values.     

The exchange bias phenomenon in uncompensated interfaces: theory and Monte Carlo simulations

We performed Monte Carlo simulations of a bilayer system composed of two thin films, one ferromagnetic (FM) and the other antiferromagnetic (AFM). Two lattice structures for the films were considered: simple cubic and body centered cubic (bcc). We imposed an uncompensated interfacial spin structure in both lattice structures; in particular we emulated an FeF2-FM system in the case of the bcc lattice. Our analysis focused on the incidence of the interfacial strength interactions between the films, J(eb), and the effect of thermal fluctuations on the bias field, H(EB). We first performed Monte Carlo simulations on a microscopic model based on classical Heisenberg spin variables. To analyze the simulation results we also introduced a simplified model that assumes coherent rotation of spins located on the same layer parallel to the interface. We found that, depending on the AFM film anisotropy to exchange ratio, the bias field is controlled either by the intrinsic pinning of a domain wall parallel to the interface or by the stability of the first AFM layer (quasi-domain wall) near the interface.     

Strong enhancement of spontaneous emission in amorphous-silicon-nitride photonic crystal based coupled-microcavity structures

We investigated photoluminescence (PL) from one-dimensional photonic band gap structures. The photonic crystals, a Fabry–Perot (FP) resonator and a coupled-microcavity (CMC) structure, were fabricated by using alternating hydrogenated amorphous-silicon-nitride and hydrogenated amorphous-silicon-oxide layers. It was observed that these structures strongly modify the PL spectra from optically active amorphous-silicon-nitride thin films. Narrow-band and wide-band PL spectra were achieved in the FP microcavity and the CMC structure, respectively. The angle dependence of PL peak of the FP resonator was also investigated. We also observed that the spontaneous emission increased drastically at the coupled-cavity band edge of the CMC structure due to extremely low group velocity and long photon lifetime. The measurements agree well with the transfer-matrix method results and the prediction of the tight-binding approximation. Received: 8 March 2001 / Accepted: 17 March 2001 / Published online: 23 May 2001     

Investigation of the crossover properties for the interaction parameters of a ferroelectric thin film

The crossover feature, from the ferroelectric-dominant phase diagram (FPD) to the paraelectric-dominant phase diagram (PPD), for the interaction parameters of a ferroelectric thin film described by the transverse Ising model have been calculated in detail by the use of the mean-field approximation. The crossover values of the exchange interactions and the transverse fields for a thin film with certain layers are displayed as a curved surface in the three-dimensional parameter space. The numerical results show that for thin films with different numbers of layers there exists a common intersection line for the curved surfaces of the crossover values. Meanwhile the layer-independent equation for the intersection line is obtained for the first time.     

Two-dimensional ordering of inclusions in smectic C phase

The organization of inclusions nucleated in free standing films of smectic C (SmC) liquid crystal is investigated using polarized light microscopy. Anchoring on the inclusion boundaries induces distortions of the in-plane orientational order of the SmC phase, which drive the elastic interactions between inclusions. Such interactions show a quadrupolar character. At low concentration, the inclusions self-organize in linear or branched chain structures, while at high concentrations two-dimensional patterns appear in the film.     

Many-body Green's function theory for the magnetic reorientation of thin ferromagnetic films

The field-induced reorientation of the magnetization of ferromagnetic films is treated within the framework of many-body Green's function theory by considering all components of the magnetization. We present a new method for the calculation of expectation values in terms of the eigenvalues and eigenvectors of the equations of motion matrix for the set of Green's functions. This formulation allows a straightforward extension of the monolayer case to thin films with many layers and for arbitrary spin and moreover provides a practicable procedure for numerical computation. The model Hamiltonian includes a Heisenberg term, an external magnetic field, a second-order uniaxial single-ion anisotropy, and the magnetic dipole-dipole coupling. We utilize the Tyablikov (RPA) decoupling for the exchange interaction terms and the Anderson-Callen decoupling for the anisotropy terms. The dipole coupling is treated in the mean-field approximation, a procedure which we demonstrate to be a sufficiently good approximation for realistic coupling strengths. We apply the new method to monolayers with spin and to multilayer systems with S=1. We compare some of our results to those where mean-field theory (MFT) is applied to all interactions, pointing out some significant differences. Received 19 June 2000 and Received in final form 2 August 2000