In previous work, we studied the electronic structure of several molybdate and tungstate crystals having the scheelite structure. The wolframite structure is another common form for molybdate and tungstate materials. In this paper, we compare two chemically similar materials that naturally form in the scheelite and wolframite structures—CdMoO4 and CdWO4, respectively. We compare the electronic ...

A system of N vortices in a two-dimensional harmonic trap is considered. The vortices are treated as Yukawa bosons. The problem is solved using the Density functional theory within Kohn-Sham scheme.

Using density functional theory calculations, we investigate the feasibility of using silver on the perovskite A-site in high-performance lead-free piezoelectrics. The calculations show that silver atoms are ferroelectrically active and can off-center by 0.5 Å. To induce Ag ferroelctric behavior absent in pure AgNbO3 we explore solid solutions of AgNbO3 with well-known simple perovskites PbTiO3...

Charge transport through a molecular junction comprising an oligomer of p-phenylene-vinylene between gold contacts has been investigated using density-functional theory and the nonequilibrium Green’s function method. The influence of the contact gap geometry on the transport has been studied for elongated and contracted gaps, as well as various molecular conformations. The calculated current-vo...

We have performed ab initio calculations of the atomic structure and energetic stability of the Bi–covered InAs(110) surface. The calculations were performed within the density–functional theory, using norm– conserving fully separable ab initio pseudopotentials. Two experimentally proposed structural models have been considered: (1×1)–ECLS and (1×2). Our total energy calculations indicate that ...

A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402 (2003)]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long range part of the...

Molecular simulation studies of chemical equilibrium for several reactions in pores of slit-like and cylindrical geometry have shown a significant effect of the confinement on the equilibrium compositions, with differences of several orders of magnitude with respect to the bulk fluid phase in some cases. As a first step towards the calculation of rate constants in confinement, we have studied t...

A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for As and As onto Fe-(oxyhydr)oxide cluster models. Calculated interatomic ...

consistent pressure and surface tension and its importance for solvation in water Cédric Gageat,1, 2 Luc Belloni,3 Daniel Borgis,1, 2, 4 and Maximilien Levesque1, 2 PASTEUR, Département de chimie, École normale supérieure, UPMC Univ. Paris 06, CNRS, PSL Research University, 75005 Paris, France Sorbonne Universités, UPMC Univ. Paris 06, École normale supérieure, CNRS, PASTEUR, 75005 Paris, Franc...

We have presented a study on structural conformation of yohimbine hydrochloride using density functional theory (DFT) method. A short description about the surface morphology with scanning electron microscopy imaging has been included. Correlation between different thermodynamic properties with variation in the temperature has been given. The global and local chemical reactivity descriptors hav...