Electronic-structure calculations for complex crystals

Summary We discuss some new ideas for improving first-principle muffin-tin orbital-type electronic-structure calculations for complex crystals such as ternary and multinary compounds. The new ideas include construction of generalized muffin-tin orbitals and energy-dependent double MTO basis sets, cellular decomposition based on strongly overlapping atomic spheres and evaluation of matrix elements in the residual interstitial region by extrapolation. Supported in part by the Office of Naval Research, Contract Number N00014-79-C-0814.     

Structure investigations on single-crystal gold films

Structure of epitaxially grown gold films of varying thickness (10–1000Å) has been investigated using LEED, AES, resistivity measurements and X-ray diffraction analysis. Silicon 111-oriented crystals, which are prehandled to exhibit \(\sqrt 3 \times \sqrt 3 R 30^\circ \) -supersctructure in the LEED pattern, serve as substrates. The gold films show a homogeneous structure with smooth surfaces and a marked (111)-orientation. The use of silicon substrates, however, is complicated by the fact, that silicon diffuses through the gold films to a small extent even at room temperature.     

Stress investigations of thin amorphous Ge-Se-Ga films

Thin chalcogenide films from the systems (GeSe₄)_1-xGa_x and (GeSe₅)_1-xGa_x with gallium contents up to 20 at. % have been prepared by vacuum evaporation and their stress has been investigated by a cantilever technique. The addition of gallium to the Ge-Se matrix plays an important role in stress formation in the films: films without gallium possess negligible stress, while all gallium-containing films are under compressive stress. The increase of the gallium content leads to structural changes and an increase in the density, which results in higher stress values. For all films, stress reduction with time is observed due to spontaneous relaxation. Received: 2 October 2002 / Accepted: 22 November 2002 / Published online: 28 March 2003 RID="*" ID="*"Corresponding author. Fax: +49-561/8044-136, E-mail: popov@schottky.physik.uni-kassel.de     

XPS and AES investigations of hard magnetic Nd-Fe-B films

Nd-Fe-B is a promising material system for the preparation of thin films with good hard magnetic properties. One problem of this material class is the sensitivity against oxidation, resulting in a degradation of the magnetic properties. Using XPS depth profiling in combination with peak-shape analysis it is shown that already after several hours oxygen can diffuse deep into the thin laser-deposited films and that Nd is mainly responsible for the oxidation. Local element analysis with AES revealed boron inhomogeneities from droplet formation during laser deposition. These problems can be solved by using a capping Cr layer and an FeB target for thin film preparation, respectively.     

Structure and morphology of chemical bath-deposited CdS films and clusters

Thin films of cadmium sulfide have been deposited on glass substrates and the structural properties of films have been investigated using scanning electron microscopy and X-ray diffraction techniques. The films consist of domains (groups of grains) and weakly bound grain clusters. The structural parameters of grains, domains and clusters and the effect of film thickness on these parameters are reported. From the measurement of lattice constants in CdS films and in free CdS clusters, it has become evident that the films on glass substrates have a tensile strain along their planes. The effect of thermal annealing on the partial relaxation of the strain is discussed. Received: 29 January 2001 / Accepted: 30 January 2001 / Published online: 3 May 2001     

Electronic-structure dependence of the electron-phonon interaction in Ag

The linewidths of sp- and d-band derived electronic quantum-well states in thin films of Ag on Fe(100) are measured as a function of temperature to yield the electron-phonon coupling parameters. The results vary by a factor of up to 35 among the different states. The origin of these huge differences is traced to the decay path selection for the various initial states of the holes created by the photoemission process. The electron-phonon coupling parameter for the top d-band quantum-well state, 0.015+/-0.006, is the smallest ever reported.     

Spectral investigations of surface ordering in ultrathin molecular films

Surface molecular ordering in ultrathin molecular films is investigated. The optical transmission spectra of molecular films ranging in thickness from 2 to 13 smectic layers (6.7–43 nm) in the region of the electronic absorption bands in the smectic A phase of cyanobiphenyl CB9 are measured. The thickness and temperature dependences of the permittivity are determined. It is found that the orientational ordering of the molecules depends on the film thickness. The penetration depth of the surface molecular orientational order does not exceed two smectic layers (<7 nm). Zh. éksp. Teor. Fiz. 115, 1833–1842 (May 1999)     

Band structure investigations of GaN films using modulation spectroscopy

The paper presents investigation results concerning band structure of gallium nitride and position of intrinsic and associate defect levels. Main optical characteristics (transmission, reflection and luminescence) were measured in both ordinary and λ-modulation mode for epitaxy-grown GaN films, allowing to determine valence band splitting caused by spin-orbital interaction (48 meV) and crystalline field (10 meV). Analysis of photoluminescence spectra made it possible to identify main recombination mechanisms involving donor and acceptor levels formed by intrinsic point defects , and their associates.     

Els investigations of the beginning oxidation on aluminum thin films

ELS and simultaneous quartz microbalance investigations have been carried out on clean aluminum and its surface oxide layer. The loss spectrum of clean Al is interpreted by the collective features of the conduction electrons: volume and surface plasmons, the latter being extremely sensitive to a small oxygen uptake. In the very beginning the oxidation is characterized by a loss peak at 7.3 eV which is attributed to a single electron transition from the O(2p) level to an unfilled state near the Fermi level of the metal. The decreasing intensity of the 7.3 eV loss and the increasing of a second loss at 19.2 eV with further oxygen uptake are tentatively explained by the formation of Al₂O₃ and interband transitions of amorphous Al oxide. The formation of A1₂O₃ is supported by the gravimetric measurements of oxygen mass gain.     

Preparation,characterization and magneto-optical investigations of electrodeposited Co/Au films

Au/Co(4–8 ML)/Au single magnetic layers and Au(8 ML)/Co(4 ML)/Au(8 ML)/Co(8 ML)/Au bilayer were sequentially grown by electrodeposition on an Au(1 1 1) buffer layer electrodeposited on Si(1 1 1). The technique used in this work provides full control on the structure and the chemical composition of the different layers (no alloying) as well as on the chemistry at interfaces. scanning tunneling microscopy (STM) and atomic force microscopy (AFM) imaging and X-ray diffraction measurements show that atomically flat continuous Co(0 0 0 1) layers (4–8 ML) can be grown in epitaxy with the Au(1 1 1) substrate and that the 2 nm-thick spacer is also a continuous Au(1 1 1) layer. The Co ultrathin layers (4 and 8 ML) exhibit perpendicular magnetic anisotropy. The lateral magnetic homogeneity and magnetization reversal process have been investigated by scanning magneto-optical Kerr effect (MOKE) magnetometry and global Kerr microscopy. The correlation between magnetization switching behaviour in each layer of the Co-bilayer stack has been evidenced from in-depth sensitive MOKE measurements and microscopy. The strong coupling observed between the two Co layers is attributed to magnetostatic interaction at domain wall boundaries.     

Fe、Co、Ni混合团簇磁性的密度泛函研究

基于13原子二十面体结构,采用密度泛函方法系统计算研究了Fe、Co及Ni单质及二元混合团簇的磁性.发现有限温度下团簇磁性随结构畸变的敏感性随Fe、Co、Ni顺序逐渐减弱,同时发现二十面体结构Fe_(13)及Co_(13)均具有不同磁矩的近简并低能态.对FeNi及CoNi混合团簇、其磁矩随组分的变化不存在反常现象,但对于FeCo混合团簇、其磁矩随组分的演化行为存在个别反常现象.我们认为:这种反常现象能够对FeCo非晶合金中的实验观测结果提供一种可能的理论解释.     

Fragmentation of neutral Cn clusters (n = 9): experimental and theoretical investigations

We report on experimental and theoretical efforts designed to understand the fragmentation of small carbon clusters. Experimentally, a new detection system for high velocity fragments has been recently developed allowing the fragmentation of high velocity clusters to be totally recorded [1]. Results for the branching ratios of deexcitation of C₅ and C₉ formed by electron capture in high velocity collisions are presented. Theoretically, the dissociation dynamics of C₅ has been investigated using a kinematical model based on the statistical theory of Weisskopf. In this model various structural quantities (geometries, dissociation energies, harmonic frequencies), are required for both the parent cluster and the fragments. They have been calculated within DFT and coupled-cluster formalisms for C_n up to n = 9. In all cases, a strong correlation between measured branching ratios and calculated dissociation energies is observed.