Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure

"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in form, but with all the parameters derived rigorously, on the basis of first-principles electronic structure calculations. The method is especially suit for transition-metal oxides and other strongly correlated systems, whose electronic and magnetic properties are predetermined by the behavior of some limited number of states located near the Fermi level. After reviewing general ideas of realistic modeling, we will illustrate abilities of this approach on the wide series of vanadates RVO3 (R= La, Ce, Pr, Nd, Sm, Gd, Tb, Yb, and Y) with distorted perovskite structure. Particular attention will be paid to computational tools, which can be used for microscopic analysis of different spin and orbital states in the partially filled t2g-band. We will explicitly show how the lifting of the orbital degeneracy by the monoclinic distortion stabilizes C-type antiferromagnetic (AFM) state, which can be further transformed to the G-type AFM state by changing the crystal distortion from monoclinic to orthorhombic one. Two microscopic mechanisms of such a stabilization, associated with the one-electron crystal field and electron correlation interactions, are discussed. The flexibility of the orbital degrees of freedom is analyzed in terms of the magnetic-state dependence of interatomic magnetic interactions.Comment: 23 pages, 13 figure

Influence of shear flow on vesicles near a wall: a numerical study

We describe the dynamics of three-dimensional fluid vesicles in steady shear flow in the vicinity of a wall. This is analyzed numerically at low Reynolds numbers using a boundary element method. The area-incompressible vesicle exhibits bending elasticity. Forces due to adhesion or gravity oppose the hydrodynamic lift force driving the vesicle away from a wall. We investigate three cases. First, a neutrally buoyant vesicle is placed in the vicinity of a wall which acts only as a geometrical constraint. We find that the lift velocity is linearly proportional to shear rate and decreases with increasing distance between the vesicle and the wall. Second, with a vesicle filled with a denser fluid, we find a stationary hovering state. We present an estimate of the viscous lift force which seems to agree with recent experiments of Lorz et al. [Europhys. Lett., vol. 51, 468 (2000)]. Third, if the wall exerts an additional adhesive force, we investigate the dynamical unbinding transition which occurs at an adhesion strength linearly proportional to the shear rate.Comment: 17 pages (incl. 10 figures), RevTeX (figures in PostScript

Persistence of a Continuous Stochastic Process with Discrete-Time Sampling: Non-Markov Processes

We consider the problem of `discrete-time persistence', which deals with the zero-crossings of a continuous stochastic process, X(T), measured at discrete times, T = n(\Delta T). For a Gaussian Stationary Process the persistence (no crossing) probability decays as exp(-\theta_D T) = [\rho(a)]^n for large n, where a = \exp[-(\Delta T)/2], and the discrete persistence exponent, \theta_D, is given by \theta_D = \ln(\rho)/2\ln(a). Using the `Independent Interval Approximation', we show how \theta_D varies with (\Delta T) for small (\Delta T) and conclude that experimental measurements of persistence for smooth processes, such as diffusion, are less sensitive to the effects of discrete sampling than measurements of a randomly accelerated particle or random walker. We extend the matrix method developed by us previously [Phys. Rev. E 64, 015151(R) (2001)] to determine \rho(a) for a two-dimensional random walk and the one-dimensional random acceleration problem. We also consider `alternating persistence', which corresponds to a < 0, and calculate \rho(a) for this case.Comment: 14 pages plus 8 figure

Persistence in a Stationary Time-series

We study the persistence in a class of continuous stochastic processes that are stationary only under integer shifts of time. We show that under certain conditions, the persistence of such a continuous process reduces to the persistence of a corresponding discrete sequence obtained from the measurement of the process only at integer times. We then construct a specific sequence for which the persistence can be computed even though the sequence is non-Markovian. We show that this may be considered as a limiting case of persistence in the diffusion process on a hierarchical lattice.Comment: 8 pages revte

When work keeps us apart: a thematic analysis of the experience of business travellers

Whilst business travel is deemed important for organizational success and economic outcomes, little is known about the actual process of business travelling from the perspective of individuals who undertake such travel on a regular basis. Thus the current qualitative study examined how business travellers (three women and eight men) attempt to find a balance between work and family, by focusing on how time together and time apart are experienced. The results can be interpreted and framed within work/family border theory in that business travellers’ borders are less defined and less permeable, thus requiring them to border-cross more frequently. This necessitates a process of negotiation with key border-keepers (their spouse/partner). Business travellers also undertake compensatory behaviours to make up for their time away from family. In order to find a work/family balance they go through a process of adapting, negotiating and tailoring their lives around their work commitments to alleviate work-life conflict

Envelope structure of deeply embedded young stellar ojects in the Serpens molecular cloud

Wetensch. publicatieFaculteit der Wiskunde en Natuurwetenschappe

Envelope structure on 700 AU scales and the molecular outows of low - mass young stellar objects

Wetensch. publicatieFaculteit der Wiskunde en Natuurwetenschappe

Sub - arcsec imaging at 267 GHz of a young binary system: detection of a dust disk of radius less than 70 AU around T Tauri N

Wetensch. publicatieFaculteit der Wiskunde en Natuurwetenschappe

Challenges and Potential Solutions for Reducing Climate Control Loads in Conventional and Hybrid Vehicles

The National Renewable Energy Laboratory, a U.S. Department of Energy national laboratory, is collaborating with U.S. automotive manufacturers to develop innovative techniques to reduce national fuel consumption and vehicle tailpipe emissions by reducing vehicle climate control loads. A new U.S. emissions test, the Supplemental Federal Test Procedure (SFTP), will soon begin measuring tailpipe emissions with the air conditioning system operating. Modeled results show that emissions of oxides of nitrogen (NOx) and carbon monoxide (CO) more than double during the air conditioning part of the SFTP. Reducing the transmittance of the glazing can have a greater impact on the cabin soak temperature than ventilating the vehicle during a hot soak. Reducing the amount of outside air can decrease cooling and heating loads but requires that the recirculated air be cleaned. We discuss a photocatalytic oxidation air-cleaning process for removing volatile organic compounds and bioareosols. We conclude with an example of modeling the thermal comfort of the occupants. An auxiliary load increase of only 400 Watts (W) results in a 0.4 km/L (1 mpg) decrease for a conventional 11.9-L/100-km (28-mpg) vehicle. If every vehicle in the United States were to save only 0.4 km/L (1 mpg), $4 billion (U.S. dollars) would be saved annually in gasoline and oil costs. Further information can be found at http://www.ctts.nrel.gov/auxload.html