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We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
Columnar crystals contain defects in the form of vacancy/interstitial loops or strings of vacancies and interstitials bounded by column ``heads'' and ``tails''. These defect strings are oriented by the columnar lattice and can change size…
We present all-electron density functional study of the geometry, electronic structure, vibrational modes, polarizabilities as well as the infrared and Raman spectra of fullerene-like arsenic cages. The stability of As$_n$ cages for sizes…
Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…
Geometrical arrangements of minimum energy of a system of identical repelling particles in two dimensions are studied for different forms of the interaction potential. Stability conditions for the triangular structure are derived, and some…
We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…
The development of novel quantum bits is key to extend the scope of solid-state quantum information science and technology. Using first-principles calculations, we propose that large metal ion - vacancy complexes are promising qubit…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
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 present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical density functional theory, empowered by interatomic potential…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
By applying our methodology, we propose a defect in 4H-SiC which combines a Si vacancy and a C atom substituted with S (VSiSC) to have a spin-triplet ground state with the spin qubit functionality. Our calculations confirm that all…
Silicon vacancy (VSi) centers in 4H silicon carbide have emerged as a highly promising platform for semiconductor-based quantum technologies, combining excellent spin and optical properties with an industrial-grade, CMOS-compatible…
Solitons are the classical field configurations connecting two trivial vacua. These are also the solutions of classical field equations of motion with particle-like properties. Moreover, they are localized in space, having finite energy,…
Defects in silicon carbide are of intense and increasing interest for quantum-based applications due to this material's properties and technological maturity. We calculate the multi-particle symmetry adapted wave functions of the negatively…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
Low-energy vibrational excitations associated with the fluctuation of quadrupole deformed shapes are discussed within the frame of state-of-the-art Configuration Interaction calculations, actually performed via the Quasi-particle Vacua…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
The structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/pseudopotential method. It is observed that a vacancy's electronic properties and energy of formation are directly…