The fascinating electronic and optoelectronic properties of free‐standing graphene has led
to the exploration of alternative two‐dimensional materials that can be easily integrated with …

Using the density functional theory calculations, we systematically investigate the structures
and properties of silicene-like SiX and XSi3 (X= B, C, N, Al, P) hexagonal heterosheets. For …

Using first-principles method, surface energies of crystal planes of different tantalum carbide
phases have been calculated. Quantum size effects are shown to possibly play a …

Using first-principles calculations, we show manifestations of the quantum size effect in the
dielectric function ε 2 of free-standing Al (1 1 1) ultrathin films of 1 monolayer to 20 …

The adsorbate-induced surface stress during the electrochemical oxidation of CO and NO
on Pt is studied with in situ surface stress measurements and density functional theory (DFT) …

An effective way to enhance the critical temperature (T c) of bulk superconductivity (SC) is
employing external pressure accompanied with or without phase transitions. However, the …

In nano-structures such as thin films electron confinement results in the quantization of
energy levels in the direction perpendicular to the film. The discretization of the energy …

Based on first-principles density functional theory calculations, we investigate the structure,
stability and electronic properties of UN/ZrC interface in the context of UN fuel particles …

Through the use of in situ electrochemical surface stress measurements, Mg deposition and
stripping processes in electrolytes for Mg batteries are studied. We examine four …

Using first-principles calculations, we show that both face-centered cubic (fcc) Ag (1 1 0)
ultrathin films and body-centered cubic (bcc) Eu (1 1 0) ultrathin films exhibit thickness …