Related papers: Vacancy-Enhanced $N-N$ Bonding and Deep Level Comp…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…
Using density functional theory, we calculated the formation energy of native point defects (vacancies, interstitials and antisites) in MAX phase $Ti_2GeC$ and $Ti_3GeC_2$ compounds. Ge vacancy with formation energy of 2.87 eV was the most…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
High-resolution mapping of electronic properties at oxide heterointerfaces remains challenging due to probe delocalization and overlapping signals. In this work, we employ monochromated, probe-corrected scanning transmission electron…
Shallow nitrogen-vacancy (NV-) centers in diamond are among the most promising quantum sensors, offering high sensitivity and nanoscale spatial resolution. These systems are, however, prone to decoherence due to coupling with surface…
Local and long range structure, optical and photoluminescence properties of sol-gel synthesized Ce1-xNixO2 nanostructures have been studied. The crystal structure, lattice strain and crystallite size have been analyzed. A decrease in…
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…
Holding promising applications in power electronics, the wide band gap material gallium oxide has emerged as a vital alternative to materials like GaN and SiC. The detailed study of phonon modes in $\beta$-Ga$_{2}$O$_{3}$ provides insights…
Erbium (Er) doped GaN has been studied extensively for optoelectronic applications, yet its defect physics is still not well understood. In this work, we report a first-principles hybrid density functional study of the structure,…
The nitrogen-vacancy (NV) center in diamond is the prototype quantum defect that enables a variety of diamond-based quantum technologies. However, charge-state instability and spectral diffusion, often induced by substitutional nitrogen…
In the present work, we investigate oxygen vacancies (V$_\mathrm{O}$) in Co$_3$O$_4$, both in the bulk phase and under liquid-phase ethylene glycol oxidation, by combining theoretical and experimental techniques. Density functional theory…
Atomic-size spin defects in solids are unique quantum systems. Most applications require nanometer positioning accuracy, which is typically achieved by low energy ion implantation. So far, a drawback of this technique is the significant…
It is suggested that the substitutional nitrogen in diamonds bonded to three of the surrounding carbon atoms instead of four. This proposed electron configuration of the defect is deduced from previous experiments and theoretical…
A significant hurdle in developing high-performance semiconductor quantum technologies utilizing deep defects is related to charge dynamics. Unfortunately, progress in modeling their charge dynamics has been hindered over recent decades due…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
The combination of pressure and vacancy defects are investigated to find the ideal conditions that would create meaningful $sp^3$ interlinking without causing severe damage to the single-walled carbon nanotubes (SWCNTs). Naturally occurring…
We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…
We have determined the electronic and atomic structure of N doped TiO2 using a combination of hard x-ray photoelectron spectroscopy (HAXPES) and first- principles density functional theory calculations. Our results reveal that N doping of…
With the motive of unraveling the origin of native vacancy induced magnetization in ferroelectric perovskite oxide systems, here we explore the consequences of electronic structure modification in magnetic ordering of oxygen deficient…