Related papers: Electronic structure, vibrational stability, infra…
TThe stability of Ngn@B12N12 and Ngn@B16N16 systems is assessed through a density functional study and ab initio simulation. Although they are found to be thermodynamically unstable with respect to the dissociation of individual Ng atoms…
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functional structural prediction of the unexpected stabilization of a…
The x-ray photoelectron valence band spectrum and x-ray emission valence-band spectra (Ti K _beta_5, Ti L_alpha, O K_alpha) of Bi4Ti3O12 are presented (analyzed in the common energy scale) and interpreted on the basis of a band-structure…
We investigate the stability of boron fullerene sets B76, B78 and B82. We evaluate the ground state energies, nucleus-independent chemical shift (NICS), the binding energies per atom and the band gap values by means of first-principles…
Background: Clustering phenomena in $N \neq Z$ nuclei provide an opportunity to understand the interplay between cluster and nucleon degrees of freedom. Purpose:To study resonances in the $^{18}$O spectrum, populated in $^{14}$C+$\alpha$…
In this paper, a novel approach based on robust stability concepts and tools is introduced to evaluate the unconditional stability of microwave active $\textit{n}$-port devices. An efficient calculation of the Structured Singular Value of…
Ba(Fe$_{1/2}$Nb$_{1/2}$)O$_3$ (BFN) ceramics are considered to be promising for technological applications owing to their high dielectric constant over a wide range of temperatures. However, there exists considerable discrepancy over the…
We study stability of multiple conducting edge states in a topological insulator against all multi-particle perturbations allowed by the time-reversal symmetry. We model a system as a multi-channel Luttinger liquid, where the number of…
Using the semiempirical tight binding method as implemented in the xTB program, we characterized M\"obius boron-nitride and carbon-based nanobelts with different sizes and compared them with normal nanobelts. The calculated properties…
Vibrational and elastic properties of the $R$Fe$_{4}$Sb$_{12}$ skutterudites are investigated by, respectively, temperature $(T)$ dependent extended X-ray absorption fine structure (EXAFS) and pressure $(P)$ dependent x-ray diffraction…
We present a comprehensive study of the chiral-index assignment of carbon nanotubes in aqueous suspensions by resonant Raman scattering of the radial breathing mode. We determine the energies of the first optical transition in metallic…
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…
Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
We investigate the properties of clusters formed from two connected $\mathrm{Ge_{m}}$ cage-like clusters, such as experimentally synthesized $\mathrm{Au_3Ge_{18}^{5-}}$, using first-principles DFT methods. We focus particularly on…
We analyze the dynamics of a chain of singly-charged ions confined in a linear Paul trap and which couple with the mode of a high-finesse optical resonator. In these settings the ions interact via the Coulomb repulsion and are subject to…
We numerically investigate a hybrid trapping architecture for 2D ion crystals using static electrode voltages and optical cavity fields for in-plane and out-of-plane confinements, respectively. By studying the stability of 2D crystals…
In this study, we use first-principles calculations to investigate the stacking-dependent electronic properties of GaSe/GaTe van der Waals heterobilayers. By analyzing five representative stacking configurations--AA, AA$'$, A$'$C, A$'$B,…
We report on the electronic and optical properties of two theoretically predicted stable spinel compounds of the form ZnB2O4, where B = Ni or Cu; neither compound has been previously synthesized, so we compare them to the previously studied…
Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization strategies towards more desirable optical properties and more…