Related papers: Hydrogen/silicon complexes in silicon from computa…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
We have made a systematic theoretical study to determine which are the most stable structures for substitutional nitrogen defects in carbon nanotubes, by making total energy calculations via DFT. These calculations were made for a (5,5) and…
The electronic structure of interstitial hydrogen in a compound semiconductor FeS$_2$ (naturally $n$-type) is inferred from a muon study. An implanted muon (Mu, a pseudo-hydrogen) forms electronically different defect centers discerned by…
We study selected transition metal related point defects in silicon and silicon carbide semiconductors by a range separated hybrid density functional (HSE06). We find that HSE06 does not fulfill the generalized Koopmans' Theorem for every…
A recent muon spin rotation ($\mu^+$SR) study on a paramagnetic defect complex formed upon implantation of $\mu^+$ pseudo-proton into SrTiO$_3$ is reviewed with a specific focus on the relation with experimental signatures of coexisting…
DFT calculations performed on Si_2H_6, Si_2F_6, Si_2Cl_6, and Si_2Br_6 are reported. The evolution of the energy, the chemical potential and the molecular hardness, as a function of torsion angle, is studied. Results at the…
The carbon vacancy in $4H$-SiC is a powerful minority carrier recombination center and a major cause of degradation of SiC-based devices. Despite the extensiveness of the literature regarding the characterization and modeling of the defect,…
The concentration of primary radiation induced defects has been previously estimated considering both the explicit mechanisms of the primary interaction between the incoming particle and the nuclei of the semiconductor lattice, and the…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
The dynamics of amorphous silicon at low temperatures can be characterized by a sequence of discrete activated events, through which the topological network is locally reorganized. Using the activation-relaxation technique, we create more…
The study of defect centers in silicon has been recently reinvigorated by their potential applications in optical quantum information processing. A number of silicon defect centers emit single photons in the telecommunication $O$-band,…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
We investigate the possibility that Hf defects exist in the Si channel of HfO2 Si-based metal-oxide-semiconductor devices. We have studied, using ab initio Density Functional Theory calculations, substitutional and interstitial Hf…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
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…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…