This report deals with the mechanism behind the unusual behavior of nanostructures in
mechanical strength, thermal stability, acoustics (lattice dynamics), photonics, electronics …

Reducing the sizes of low dimensional materials leads to dramatic increase in the portion of
surface/interface atoms. The properties of a solid are essentially controlled by related …

We have used density functional theory to establish a database of surface energies for low
index surfaces of 60 metals in the periodic table. The data may be used as a consistent …

The vacancy formation energy and the vacancy formation volume of the 3 d, 4 d, and 5 d
transition and noble metals have been calculated within the local-density approximation …

A simple formula without any free parameter is established to estimate surface energies of
elemental metals of low-index surfaces, which is developed by modifying the classic broken …

We apply the Green's function based full-potential (FP) screened Korringa–Kohn–Rostoker
method in conjunction with the local density approximation to study the surface energies of …

The relationship between magnetism and catalysis has been an important topic since the
mid-20th century. At present time, the scientific community is well aware that a full …

We investigated surface properties of metals by performing first-principles calculations. A
systematic database was established for the surface relaxation, surface energy (γ), and …

We present a detailed theoretical investigation of the magnetic properties of all the binary
alloys between the 3 d elements Fe, Co, Ni, and Cu, in the fcc, bcc, and hcp structures using …

Absolute values of surface energy and surface stress of solids are hardly accessible by
experiment. Here, we investigate the temperature dependence of both parameters for the …