Related papers: Planar Hexacoordinate Silicon
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \Si{11} is an icosahedron with one missing cap, \Si{12} is a…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
The spin-ladder compounds of the BaFe2X3 (X = chalcogen) family may be viewed as dimensional reductions (along stripe-like motifs) of the two-dimensional iron-based pnictide planes extensively studied since 2006. Remarkably, despite their…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
Using the effective mass theory and the multi-valley envelope function representation, we have developed a theoretical framework for computing the single-electron electronic structure of several phosphorus donors interacting in an arbitrary…
We present results of computer simulations of amorphous Si3B3N7 ceramics. The computed pair correlation functions are in agreement with the experimental results. Regarding the structural properties of the B-N, Si-N and N-Si/B coordination…
The electrical and optical properties of flat and planar buckled siligraphene (SiC) monolayer are examined using a first principles approach. Buckling between the Si and the C atoms in SiC structures influences and impacts the properties of…
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…
Recently synthesized hexagonal-diamond silicon, germanium, and silicon-germanium nanowires exhibit remarkable optical and electronic properties when compared to cubic-diamond polytypes. Because of the metastability of the hexagonal-diamond…
Hybrid structures of semiconducting (SM) nanowires, epitaxially grown superconductors (SC), and ferromagnetic-insulator (FI) layers have been explored experimentally and theoretically as alternative platforms for topological…
We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N<40…
Majority of the A$_2$B$_3$ type chalcogenide systems with strong spin-orbit coupling, like Bi$_2$Se$_3$, Bi$_2$Te$_3$ and Sb$_2$Te$_3$ etc., are topological insulators. One important exception is Sb$_2$Se$_3$, where a topological…
The polycrystalline form of the compound, Tb5Si3, crystallizing in Mn5Si3-type hexagonal structure, which was earlier believe to order antiferromagnetically below 69 K, has been recently reported by us to exhibit interesting…
Group-IV monochalcogenides have attracted much attention due to their potential of ferroelectric and multiferroic properties. Recently, centrosymmetric gamma-phase GeSe in a double-layer honeycomb lattice has been theoretically predicted,…
Smalley and co-workers discovered that chemisorption reactivities of silicon clusters vary over three orders of magnitude as a function of cluster size. In particular, they found that \Si{33}, \Si{39}, and \Si{45} clusters are least…
We have found that CeCd$_{3}$P$_{3}$ crystallizes into a hexagonal ScAl$_{3}$C$_{3}$-type structure. The optical, transport and magnetic properties of CeCd$_{3}$P$_{3}$ were investigated by measuring the diffuse reflectance, electrical…
The chiral Fe-based langasites represent model systems of triangle-based frustrated magnets with a strong potential for multiferroicity. We report neutron scattering measurements for the multichiral Ba3MFe3Si2O14 (M = Nb, Ta) langasites…
Hydrogenated Amorphous Silicon (a-Si:H) is a material well known for its intrinsic radiation hardness and is primarily utilized in solar cells as well as for particle detection and dosimetry. Planar p-i-n diode detectors are fabricated…