The effect of curvature on the surface tension of droplets and bubbles in both single and multicomponent systems is modeled using the basic equations from classical thermodynamics. The three expressions used in our work are the Gibbs adsorption equation for multicomponent systems, the relation between the surface tension at the surface of tension and the distance parameter , and the Macleod–Sug...

We use first-principles density functional theory calculations to investigate the dielectric response of BaZrO3 perovskite. A previous study [Arkbarzadeh et al. Phys. Rev. B 72, 205104 (2005)] reported a disagreement between experimental and theoretical low temperature dielectric constant ǫ for the high symmetry BaZrO3 structure. We show that a fully relaxed 40-atom BaZrO3 structure exhibits O6...

A new method for defining an energy density for the noninteracting kinetic energy of density functional theory is given. The resulting energy density is a density functional determined completely by the kinetic energy functional itself. Although this method is not constructive, it allows for a direct comparison between exact and approximate functionals pointwise in space. For simple systems, th...

We propose a general scheme for the computational design of new materials using density functional theory. We then apply the scheme to two classes of materials; ferromagnetic ferroelectrics and half-metallic antiferromagnets. Our first ‘‘designer’’ ferromagnetic ferroelectric has subsequently been synthesized and the predicted properties verified. Our computations on halfmetallic antiferromagne...

Badri Narayanan,1 Ivar E. Reimanis,1 Edwin R. Fuller, Jr.,2 and Cristian V. Ciobanu3,* 1Department of Metallurgy & Materials Engineering, Colorado School of Mines, Golden, Colorado 80401, USA 2Ceramics Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA 3Division of Engineering, Colorado School of Mines, Golden, Colorado 80401, USA Received 2 January 2010...

A simple model of the closely packed structure for system of hard-sphere particles interacting via the long-range Newtonian type attraction is suggested. Based on density functional theory, the exact equation of state is obtained and the mutual transformations of the crystal structures in such systems are studied. The description takes into account the fact impossibility of hard-sphere particle...

The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances in which were presented and discussed during the DFT conference in Debrecen. Some of these issues are presented in this Special Issue.

We reformulate Rosenfeld’s fundamental-measure theory using the excess Helmholtz energy density from the Boublik–Mansoori–Carnahan–Starling–Leland equation of state instead of that from the scaled-particle theory. The new density functional theory yields improved density distributions, especially the contact densities, of inhomogeneous hard-sphere fluids as well as more accurate direct and pair...

The chemical reaction lies at the very heart of chemistry. In spite of its paramount importance, an understanding of chemical reactions still falls short of the chemists’ expectation. Microscopically, chemical reactions are constituted by atomic movements on a typical time scale of several hundreds of picosecond (10 s). It has been a formidable task for chemists to track down a reaction process...

We study theoretically the bulk modulus (inverse of the compressibility) of a suspension of charged objects (macro-ions), making use of a cell model to account for the finite density of macro-ions. The diffuse layer of charged micro-species around a macro-ion is described by a generic local density functional theory. Within this general framework, we obtain the condition for a positive bulk mod...