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The structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found that the ground states of these scandium…
Colloidal nanoplatelets - quasi-two-dimensional sheets of semiconductor exhibiting efficient, spectrally pure fluorescence - form when liquid-phase syntheses of spherical quantum dots are modified. Despite intense interest in their…
We report an investigation of the structure of $^{12}$C nucleus employing a newly developed configuration-mixing method. In the three-dimensional coordinate-space representation, we generate a number of Slater determinants with various…
The organizational complexity of biominerals has long fascinated scientists seeking to understand biological programming and implement new developments in biomimetic materials chemistry. Nonclassical crystallization pathways have been…
Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…
We present a new complementary strategy to quasicrystalline structure determination: The local atomic structure of simple icosahedral (si) Ho11Mg15Zn74 [a(6D)=5.144(3)A] in a sphere of up to r=17A was refined using the atomic pair…
SiC materials are potential plasma facing materials in fusion reactors. In this study, site preference and diffusion behaviors of H in pure 3C-\b{eta} SiC and in He-implanted 3C-\b{eta} SiC are investigated, on the basis of the…
The realization of scalable arrangements of nitrogen vacancy (NV) centers in diamond remains a key challenge on the way towards efficient quantum information processing, quantum simulation and quantum sensing applications. Although…
This study showed the structures and the thermal behaviors of Si nanocages and nanotubes using classical molecular dynamics simulations based on the Tersoff potential. For hypothetical Si nanotubes based on the Tersoff potential, Si-Si bond…
We study the s-process abundances (A > 90) at the epoch of the solar-system formation. AGB yields are computed with an updated neutron capture network and updated initial solar abundances. We confirm our previous results obtained with a…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
The negatively-charged silicon-vacancy (SiV$^-$) center in diamond is a promising single photon source for quantum communications and information processing. However, the center's implementation in such quantum technologies is hindered by…
Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type ABC…
We present a chemical abundance study of three inner old halo clusters NGC 6287, NGC 6293, and NGC 6541, finding [Fe/H] = -2.01 +/- 0.05, -1.99 +/- 0.02, and -1.76 +/- 0.02, respectively, and our metallicity measurements are in good…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…
We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure…
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…
The Milky Way nuclear star cluster (MW NSC) has been used as a template to understand the origin and evolution of galactic nuclei and the interaction of nuclear star clusters with supermassive black holes. It is the only nuclear star…