As a much-enriched supplement to the previous review paper entitled the “Effective work
functions for ionic and electronic emissions from mono-and polycrystalline surfaces”[Prog …

The effective work functions (ϕ+, ϕe and ϕ−) for positive-ionic, electronic, and negative-ionic
emissions from mono-and polycrystalline surfaces are surveyed comprehensively and also …

The surface energy is a fundamental property of the different facets of a crystal that is crucial
to the understanding of various phenomena like surface segregation, roughening, catalytic …

We have computed the surface energies, work functions, and interlayer surface relaxations
of clean (111),(100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret …

We report periodic density functional theory (DFT) calculations for CeO 2 and Ce 2 O 3 using
the Perdew-Burke-Ernzerhof (PBE0) and Heyd-Scuseria-Ernzerhof (HSE) hybrid functionals …

We study the relaxations, surface energies, and work functions of low-index metallic
surfaces using pseudopotential plane-wave density-functional calculations within the …

Surface energies are important for predicting the shapes of nanocrystals and describing the
faceting and roughening of surfaces. Copper surfaces are of particular interest in recent …

The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated
processes: the dissociation of the H2 molecule and the diffusion of atomic H into the bulk. In …

Understanding and controlling the electrochemical stability or corrosion behavior of
nanometer-scale solids is vitally important in a variety of applications such as nanoscale …

We present the results of Kohn-Sham calculations on molecules, surfaces, and solids which
were obtained using a recently proposed exchange-correlation energy functional [Z. Wu and …