Ab-initio calculation of stability and structural properties of cadmium chalcogenides CdS, CdSe, and CdTe under high pressure

The structural phase transformations of Cd chalcogenide compounds (CdS, CdSe, and CdTe) under high pressure are studied using the local approximation to the density functional theory, and the one-electron equations are solved by means of the full potential linear muffin-tin-orbital method. CdS, CdSe, and CdTe are found to have nearly similar behaviour of the structural properties under high pressure. In the CdS compound, thePmmn phase is predicted to be thermodynamically stable after the rock-salt structure, and theCmcm structure is found to be thermodynamically stable before the rock-salt structure in both CdSe and CdTe. The resulting structural properties of the zinc-blende, wurtzite, cinnabar, rock-salt,Pmmn, CsCl,Cmcm, and β-Sn phases for these considered compounds are found to be in agreement with the existing experimental data.     

Pressure-induced structural phase transition in rare-earth trihydrides. Part III. Systematics: General and geometric approach

Systematics of hcp-fcc phase transition observed in a series of lanthanide and yttrium trihydrides has been established. Based on the established systematics the prediction of the hcp-fcc transition pressure for the rest of the lanthanide trihydrides has been made. The role of H-H repulsive interaction as a probable transition promoter is discussed.     

On the high-pressure phase transition in

X-ray diffraction (XRD) experiments have been carried out on quartz-like GaPO₄ at high pressure and room temperature. A transition to a high pressure disordered crystalline form occurs at 13.5 GPa. Slight heating using a YAG infrared laser was applied at 17 GPa in order to crystallize the phase in its stability field. The structure of this phase is orthorhombic with space group Cmcm. The cell parameters at the pressure of transition are a =7.306?, b =5.887? and c =5.124?. Received: 7 October 1997 / Received in final form: 17 November 1997 / Accepted: 18 November 1997     

Experiment and modeling of a small-scale,supersonic chemical oxygen-iodine laser

We report on detailed experiment and modeling of a small-scale, supersonic chemical oxygen-iodine laser. The laser has a 5 cm long active medium and utilizes a simple sparger-type O₂(¹ ) chemical generator and a medium-size pumping system. A grid nozzle is used for iodine injection and supersonic expansion. 25 W of cw laser emission at 1.315 µm are obtained in the present experiments. The small size and the simple structure of the laser system and its stable operation for long times make it a convenient tool for studying parameters important for high-power supersonic iodine lasers and for comparison to model calculations. The lasing power is studied as a function of the molar flow rates of the various reagents, and conditions are found for optimal operation. Good agreement is found between the experimental results and calculations based on a simple one-dimensional semi-empirical model, previously developed in our laboratory and modified in the present work. The model is used to predict optimal values for parameters affecting the laser performance that are difficult to examine in the present experimental system.     

Optical beam splitter and focuser in Ti:LiNbO3 planar waveguide

A -type two-electrode system on a Ti diffused optical waveguide in LiNbO₃ has been studied in symmetrical and in asymmetrical operation regimes. In the first case the device acts as a beam splitter or focuser, depending on the polarity of the applied voltage. In the second case the device acts as a scanner. The driving voltage is relatively low. Possible applications are optical communication systems and optical processing of information.     

Fcc-hcp phase coexistence in Al at high pressures: Explanation in terms of density of states

The density of states (DOS) of fcc and hcp structures of Al has been calculated for normal and high pressures. It has been found that the DOS of both structures, near the Fermi level, is similar over a range of compressed volumes close to the fcc-hcp transition volume (V/V₀∼0.53). This similarity is the reason for the reported coexistence of fcc-hcp phases over a wide range of pressures near the fcc-hcp phase transition. All calculations have been performed using the FP-LAPW method with GGA.     

Effects of Ge doping on the properties of Sb2Te3 phase-change thin films

Ge-doped Sb₂Te₃ films were prepared by magnetron sputtering of Ge and Sb₂Te₃ targets on SiO₂/Si (1 0 0) substrates. The effect of Ge doping on the structure was studied in details by X-ray diffraction, differential scanning calorimetry, and X-ray photoelectron spectroscopy measurements. It is indicated that Ge atoms substitute for Sb/Te in lattice sites and form Ge-Te bonds, moreover, a metastable phase was observed in Ge-doped specimens. Both crystallization temperature and resistivity of amorphous Sb₂Te₃ increase after Ge doping, which are beneficial for improving room temperature stability of the amorphous state and reducing the SET current of chalcogenide random access memory.     

Effect of thermal annealing on microstructural properties of Ti/Ge2Sb2Te5/Ti thin films deposited on SiO2/Si substrates by a sputtering method

Ti/Ge₂Sb₂Te₅/Ti thin films deposited by a sputtering method on SiO₂/Si substrates were annealed at 400 °C in N₂ atmosphere and characterized by using transmission electron microscopy (TEM) and Auger electron spectroscopy (AES) in order to investigate the inter-diffusion of the Ti/Ge₂Sb₂Te₅/Ti system due to annealing. The TEM and AES results showed that the interface between the Ti and the Ge₂Sb₂Te₅ layers was unstable and Ti atoms were incorporated into the Ge₂Sb₂Te₅ thin film upon annealing. The Te and Sb atoms of the Ge₂Sb₂Te₅ layer diffused into the Ti layer. The intermixing layers between the Ge₂Sb₂Te₅ layer and two Ti layers were formed. These results indicate that the microstructural properties of the Ti/Ge₂Sb₂Te₅/Ti systems can be degraded by the postgrowth thermal annealing.     

Two different kinds of time delays in a stochastic system

The steady state properties of a noise-driven bistable system are investigated when there are two different kinds of time delays existed in the deterministic and fluctuating forces respectively. Using the approximation of the probability density approach, the delayed Fokker-Planck equation is obtained. The stationary probability distribution (SPD) and the variance of the system are derived. It is found that the time delay τ in the deterministic force can reduce the fluctuations while the time delay β in the fluctuating force can enhance the fluctuations. Numerical simulations are presented and are in good agreement with the approximate theoretical results.     

Pressure amorphization through displacive disorder

After classifying amorphous materials according to their topology, we review a recently proposed theory of pressure amorphization (PA) that arises from some degree of displacive disorder while retaining a crystalline topology. That theory is based on the notion that one or more branches of the phonon spectrum become soft and flat with increasing pressure and is illustrated by a simple model that possesses the range of features displayed by many of the materials which undergo PA with displacive disorder. We report the results of Langevin simulations of the simple model which show how the probability of amorphization increases with the number of unit cells in the system and support our theory. We comment on how to generalize the model for the study of real systems. Received 29 march 2002