相关论文: Revisiting the stable structure of the Cu$_{4}$ co…

The crystal structure of the copper(II) tellurium(IV) oxochloride Cu$_{4}$Te$_{5}$O$_{12}$Cl$_{4}$ (Cu-45124) is composed of weakly coupled tetrahedral Cu clusters and shows crystallographic similarities with the intensively investigated…

We present a first-principles study of a carbon-nitrogen (CN) impurity complex in silicon as an isoelectronic alternative to the T center [(CCH)$_\mathrm{Si}$]. The latter has been pursued for applications in quantum information science,…

Spectral and kinetic measurements of the light output have been made for AC electroluminescent structure. ZnS:Cu is luminescence active layer in the structure. In kinetic measurements, excitation was by rectangular wave voltage pulse of 1…

Room-temperature (RT) Pulsed Cathodoluminescence (PCL) spectra of a set of pure synthetic (both crystalline and amorphous) silicon dioxide materials were studied. It is shown, that the PCL spectra of all samples (both amorphous and…

A photoluminescence (PL) and magnetic resonance investigation of a defect in chlorine-implanted 4H-SiC is presented. This Cl-related center emits light at telecom wavelengths with zero-phonon lines in the range 1350-1540 nm. Its four…

Copper is a detrimental impurity in silicon with high diffusivity and a high tendency to precipitate. Interaction between Cu and other defects is essential for understanding the nature of Cu precipitation in silicon. Despite extensive…

We present a microscopic study of the electronic and magnetic properties of the newly synthesized Cu(II)-spin tetrahedron-based Cu4Te5O12Cl4 compound based on Density Functional calculations and on ab initio-derived effective models. In…

Recently, $\alpha$-$\textrm{RuCl}_3$ has attracted much attention as a possible material realization of the honeycomb Kitaev model, which may stabilize a quantum-spin-liquid state. Compared to extensive studies on its magnetic properties,…

Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) ap- proach. Several of the hypothetical phases…

We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…

Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…

The electronic structure of spinel-type Cu_(1-x)Ni_xRh_2S_4 (x = 0.0, 0.1, 0.3, 0.5, 1.0) and CuRh_2Se_4 compounds has been studied by means of X-ray photoelectron and fluorescent spectroscopy. Cu L_3, Ni L_3, S L_(2,3) and Se M_(2,3) X-ray…

The Cu-deficient CuxInSe2 (x larger than 0.3) phase can be stabilized as a thin film. A uniform Cu-deficient composition with a chalcopyrite structure was obtained by the precision engineering of a two-step synthesis process involving…

Divacancy in its neutral charge state (V$_\text{C}$V$_\text{Si}^0$) in 4H silicon carbide (SiC) is a leading quantum bit (qubit) contender. Owing to the lattice structure of 4H SiC four different V$_\text{C}$V$_\text{Si}$ configurations can…

We determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that \Si{11} is an icosahedron with one missing cap, \Si{12} is a complete…

PrRu$_4$Sn$_6$ is a tetragonal, non-centrosymmetric structure compound. It is isostructural to the extensively studied Kondo insulator CeRu$_4$Sn$_6$ which crystallizes in the YRu$_4$Sn$_6$-type structure with space group $I$\={4}2$m$. In…

Taking into account the tetrahedral shape of a quantum dot quantum well (QDQW) when describing excitonic states, phonon modes and the exciton-phonon interaction in the structure, we obtain within a non-adiabatic approach a quantitative…

In this paper we report the structure of the Li4Ge4 cluster as a function of charge transfer and polarizability. We find that for small charge transfer (Q < 0.5) this cluster has the expected cubic structure: a Ge4 tetrahedron with a Li ion…

Light-emitting complex defects in silicon have been considered a potential platform for quantum technologies based on spin and photon degrees of freedom working at telecom wavelengths. Their integration in complex devices is still in its…

We design two new I2-II-IV-VI4 quaternary semiconductors Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$, and systematically study the crystal and electronic structure by employing first-principles electronic structure calculations. Among the…