First-principles density-functional-theory calculations show that compression of alkali metals stabilizes open structures with localized interstitial electrons which may exhibit a Stoner-type instability towards ferromagnetism. We find ferromagnetic phases of the lithium-IV-type, simple cubic, and simple hexagonal structures in the heavier alkali metals, which may be described as s-band ferroma...

We demonstrate markedly enhanced adhesion between oxide ceramics and conducting metals via promoting open-shell electronic structure at the interface, by using a more covalent oxide or doping with early transition metals. Open-shell character suppresses closed-shell repulsions and permits local covalent and/or donoracceptor bonding, even in the absence of a conventional reaction layer. The dram...

We present a fully parameter-free density-functional approach for the accurate description of optical absorption spectra of insulators, semiconductors, and metals. We show that this can be achieved within time-dependent current-density-functional theory using a simple dynamical polarization functional. We derive this functional from physical principles that govern optical spectra. Our method is...

Strain and coordination effects in the adsorption on early transition metals were studied using density functional theory. We show that, in contrast to late transition metals, early transition metal surfaces with a less than half-filled local d-band exhibit lower adsorption energies upon lattice expansion and on low-coordinated sites, in agreement with predictions based on the d-band model. Thi...

To properly apply approximate kinetic energy density functionals (KEDFs) used in orbital-free density functional theory (OF-DFT) to the highly inhomogeneous electron density in transition metals, we introduce a decomposition scheme in which the electron density is partitioned into delocalized and localized parts, which makes it possible to apply a different physically justifiable KEDF to each d...

In the present paper, inter-atomic pair potentials in alkali–metals and IB group metals, in crystal state and diatomic system, respectively, are systematically calculated by means of electronic density functional theory with several exchange-correlation (EC) functional approximations. In the absence of experimental potential function information, experimentally available bonding length and bind...

We calculated lattice parameters, binding energies, bulk moduli, and phase stabilities of some simple metals: Li, Be, Na, Mg, and Al. Our ab initio all-electron calculations were done within the framework of density functional theory using the Crystal-98 program. The accuracy of different functionals for exchange and correlation energies that go beyond the local density approximation (LDA) was ...

The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...