Abstract Density Functional theory (DFT) based calculations are carried out to investigate adsorption and diffusion properties of Magnesium (Mg), Potassium (K) Calcium (Ca) over single layer antimony (Sb) i.e. antimonene. Ca has highest value absolute energy followed by K Mg respectively. Charge transfer is greater in case adsorbed antimonene as compared both the other metals. This affects elec...

Transition metal (Co, Ni, Ru, Rh, Pd and Pt) doped Cu(111) models are selected to examine the effects of transition metals on Cu surface for ethanol synthesis from acetic acid hydrogenation using density functional theory (DFT) calculations. On these surfaces, the adsorption of the main intermediates and reaction barriers of key elementary steps are investigated. The calculation results indicat...

Orbital-free density-functional theory (OF-DFT) with modern kinetic-energy density functionals (KEDFs) is a linear scaling technique that accurately describes nearly-free-electron-like (main group) metals. In an attempt towards extending OF-DFT to transition metals, here we consider whether OF-DFT can be used effectively to study Ag, a metal with a localized d shell. OF-DFT has two approximatio...

The residual resistivity of metals at the absolute zero of temperature is usually understood in terms of electrons scattering from random impurities. This mechanism, however, does not take into account dynamical many-body effects, which cannot be described in terms of a static electron-impurity potential. Here we show that dynamical corrections to the resistivity, already known to play a role i...

We present an organic materials database (OMDB) hosting thousands of Kohn-Sham electronic band structures, which is freely accessible online at http://omdb.diracmaterials.org. The OMDB focus lies on electronic structure, density of states and other properties for purely organic and organometallic compounds that are known to date. The electronic band structures are calculated using density funct...

van der Waals (vdW) interactions between particles and surfaces are critical for the study of physical adsorption. In this work, we develop a method to calculate the leading- and higher-order coefficients, describing the dependence of vdW interaction on height above the surface. We find that the proposed method can produce the vdW coefficients for atoms on surfaces of metals and semiconductors,...

The adsorption of organic molecules onto the close-packed facets of coinage metals is studied, and how accurately adsorption heights can be described by using recent advances of the van der Waals density functional (vdWDF), with optPBE/vdWDF, optB86b/vdWDF, vdWDF2, and rev/vdWDF2 functionals is illustrated. The adsorption of two prototypical aromatic hydrocarbons is investigated, and the calcul...

Investigating the grain boundary energies of pure fcc metals and their surface obtained from ab initio modeling, we introduce a robust method to estimate for complex multicomponent alloys. The input parameter is energy alloy, which can easily be accessed by modern calculations based on density functional theory. demonstrated in case paramagnetic Fe-Cr-Ni alloys experimental data available.

Recent work has used a U(1) gauge theory to describe the physics of Fermi pockets in the presence of fluctuating spin density wave order. We generalize this theory to an arbitrary band structure and ordering wavevector. The transition to the large Fermi surface state, without pockets induced by local spin density wave order, is described by embedding the U(1) gauge theory in a SU(2) gauge theor...

We investigate the effect of Coulomb interactions on the tunneling density of states (DOS) of granular metallic systems at the onset of Coulomb blockade regime in two and three dimensions sd=2,3d. Using the renormalization group technique we derive the analytical expressions for the DOS as a function of temperature T and energy «. We show that samples with the bare intergranular tunneling condu...