Related papers: Structure and Stability of Si(114)-(2x1)
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and…
Structure of the Ga-stabilized GaAs(001)-c(8x2) surface has been studied using rocking-curve analysis of reflection high-energy electron diffraction (RHEED). The c(8x2) structure emerges at temperatures higher than 600C, but is unstable…
Two-dimensional silicon carbide stands out among 2D materials, primarily due to its notable band gap, unlike its carbon-based counterparts. However, the binary nature and non-layered structure of bulk SiC present challenges in fabricating…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
We address the stability of the surface phases that occur on the C-side of 3C-SiC($\bar{1} \bar{1} \bar{1}$) at the onset of graphene formation. In this growth range, experimental reports reveal a coexistence of several surface phases. This…
The geometric, electronic, energetic, and dynamic properties of 1-propanol adsorbed on the Si(001)-2x1 surface are studied from first principles by use of a slab approach. The 1-propanol molecule initially interacts with the Si surface…
Driven by the reduction of dangling bonds and the minimization of surface stress, reconstruction of silicon surfaces leads to a striking diversity of outcomes. Despite this variety even very elaborate structures are generally comprised of a…
The surface structure of the prototypical topological insulator Bi2Se3 is determined by low-energy electron diffraction and surface X-ray diffraction at room temperature. Both approaches show that the crystal is terminated by an intact…
We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…
Vicinal surfaces of bismuth are unique test-beds for investigating one-dimensional (1D) spin-polarised surface states that may one day be used in spintronic devices. In this work, two such states have been observed for the (112) surface…
One of the most exciting probes of the early phases of structure formation and reionization is the spin-flip line of neutral hydrogen, with a rest wavelength of 21 cm. This chapter introduces the physics of this transition and the…
The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…
First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant materials for electron sources. While most of the existing studies…
The search of new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Here, we report a comprehensive theoretical prediction of 2D SiC compounds with different…
When the sulfur element is hyperdoped into crystalline silicon to a supersaturated density of 1020 cm-3, it can enhance the sub-bandgap light absorption of silicon from 0 to 70%, with the antireflection of surface dome structures. On the…
We will look for stable structures in four situations and discuss what is known and unknown.
Although 2D solids and their vdW heterostructures have garnered much attention recently, their amorphous forms have been less explored. We present a detailed analysis of the structural, electronic, and thermal properties of 2D amorphous…
Dynamical stability of the shock compressed layer with finite thickness is investigated. It is characterized by self-gravity, structure, and shock condition at the surfaces of the compressed layer. At one side of the shocked layer, its…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…