Atoms and molecules adsorbed on metals affect each other indirectly even over considerable distances. Via systematic density-functional calculations, we establish the nature and strength of such interactions, and explain for what adsorbate systems they critically affect important materials properties. This is verified in kinetic Monte Carlo simulations of epitaxial growth, which help rationaliz...

Based on a recent exchange-correlation kernel developed within time-dependent-density-functional theory we derive a practical and general expression for the three-point vertex function. We show that excitonic effects in LiF strongly modifies the low-energy electron linewidths leading to linear scaling with quasiparticle energy. We also prove that, in contrast to previous results for the electro...

Using density functional theory the atomic and electronic structures of sodium are predicted to depart substantially from those expected of simple metals for r(s)<2.48 ( p>130 GPa). Newly predicted phases include those with low structural symmetry and semimetallic electronic properties (including zero-gap semiconducting limiting behavior), and even those that raise the possibility of supercondu...

describe this work to a materials science and engineering professional with no experience in your technical specialty? This paper uses Poisson’s ratio as the screening parameter to identify potential ductilizing additives to the refractory elements such as chromium. First-principles density functional theory calculations are used to predict Poisson’s ratio of various chromium binary alloys. The...

A hybrid approach is described, which combines stochastic classical molecular dynamics and rst principles Density Functional theory to model the atomic and electronic structure of large molecular and solid-state systems. The stochastic molecular dynamics using Generalized Simulated Annealing (GSA) is based on the nonextensive statistical mechanics and thermodynamics. Examples are given of appli...

A variational formulation of the time–dependent linear response based on the Sternheimer method is developed in order to make practical ab initio calculations of dynamical spin susceptibilities of solids. Using gradient density functional and a muffin–tin–orbital representation, the efficiency of the approach is demonstrated by applications to selected magnetic and strongly paramagnetic metals....

We report the first ab initio density-functional study of <111> screw dislocation cores in the bcc transition metals Mo and Ta. Our results suggest a new picture of bcc plasticity with symmetric and compact dislocation cores, contrary to the presently accepted picture based on continuum and interatomic potentials. Core energy scales in this new picture are in much better agreement with the Peie...

Ideal strength, which can be defined as the stress necessary to induce permanent deformation in a material without prior imperfections, is one of the important materials characterizations. In this study we calculate the ideal pure shear and simple shear strengths of fcc (Al, Cu, Ni, Ag) and bcc (Fe, Mo, W) metals in their common slip systems using density functional theory. We find the critical...

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. the mechanical properties of porous graphene such as its young’s modulus, poisson’s ratio and the bulk modulus as the determinative properties...