相关论文: First Principles Study of Structural and Optical P…

The structure of the CiCs complex in silicon has long been the subject of debate. Numerous theoretical and experimental studies have attempted to shed light on the properties of these defects that are at the origin of the light emitting…

The structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron have been studied by first-principles calculations. Both a-boron and a*-boron consist of equivalent icosahedra B12 clusters in…

We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…

Parametrized crystal-field analyses are presented for both the six and seven fold coordinated, C$_{1}$ symmetry Sm$^{3+}$ centers in Y$_{2}$SiO$_{5}$, based on extensive spectroscopic data spanning the infrared to optical regions. Laser…

Using first-principle many-body perturbation theory, we investigate the optical properties of 8- borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the…

Black phosphorus (BP), an emerging two-dimensional (2D) material with intriguing optical properties, forms a promising building block in optics and photonics devices. In this work, we propose a simple structure composed of BP sandwiched by…

The recent experimental characterization of B80- via photoelectron spectroscopy stimulated renewed interest in exploring B80 clusters. Here, a D3h-symmetric B80 bilayer structure has been proposed using density functional theory…

The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…

The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…

Boron carbide is a ceramic material with unique properties widely used in numerous, including armor, applications. Its mechanical properties, mechanism of compression, and limits of stability are of both scientific and practical value.…

We have studied the ground state bulk properties of magnesium isotopes using axially symmetric relativistic mean field formalism. The BCS pairing approach is employed to take care of the pairing correlation for the open shell nuclei. The…

Boron rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical and mechanical properties of recently synthesized boron…

The atomic and electronic structure of positively charged P vacancies on InP(110) surfaces is determined by combining scanning tunneling microscopy, photoelectron spectroscopy, and density-functional theory calculations. The vacancy…

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…

The puzzle of finding consistent nuclear configurations for explaining both the decay probabilities and moments of the ${9/2}^-$, ${8}^+$ and ${21/2}^-$ isomers in and around $N=126$ closed shell has been approached in the generalized…

Crystal defects in the two-dimensional insulator hexagonal boron nitride (hBN) can host localised electronic states that are candidates for applications in quantum technology, yet the precise chemical and structural nature of the defects…

We present a mechanism able to show intrinsic bistable behaviour involving single Yb3+ ions embedded into bromide lattices, in which intrinsic optical bistability (IOB) has been observed. The mechanism is based on the experimentally found…

In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties…

We study a system of penetrable bosons embedded in a spherical surface. Under the assumption of weak interaction between the particles, the ground state of the system is, to a good approximation, a pure condensate. We employ thermodynamic…

We study the ground state of a one-dimensional (1D) trapped Bose gas with two mobile impurity particles. To investigate this set-up, we develop a variational procedure in which the coordinates of the impurity particles are slow-like…