Related papers: Defect Modulated Band Modification in Ion Implante…
Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…
EuM2As2 (M = Zn, Cd, In, Sn etc.) is an excellent material system for studying topological properties, which can be easily tuned by magnetism involved. Theoretical calculations predict gapped and flat bands in EuZn2As2 but gapless structure…
Optically active solid-state spin defects have the potential to become a versatile resource for quantum information processing applications. Nitrogen-vacancy defect centers (NV) in diamond act as quantum memories and can be interfaced by…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
In this work we describe different types of photonic structures that allow tunability of the photonic band gap upon the application of external stimuli, as the electric or magnetic field. We review and compare two porous 1D photonic…
We describe a technique for fabricating micro- and nano-structures incorporating fluorescent defects in diamond with a positional accuracy in the hundreds of nanometers. Using confocal fluorescence microscopy and focused ion beam (FIB)…
Energy band structures of metal-deficient hexagonal diborides M$_{0.75}$B$_2$ (M = Nb, Zr and Y) were calculated using the full-potential LMTO method. The metal vacancies change the density of states near the Fermi level and this effect is…
We present an approach to calculation of point defect optical and thermal ionization energies based on the highly accurate quantum Monte Carlo methods. The use of an inherently many-body theory that directly treats electron correlation…
As quantum computing hardware becomes more complex with ongoing design innovations and growing capabilities, the quantum computing community needs increasingly powerful techniques for fabrication failure root-cause analysis. This is…
Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…
In this study, we investigate the ion-irradiation-induced phase transition in gallium oxide (Ga2O3) from the $\beta$ to the $\gamma$ phase, the role of defects during the transformation, and the quality of the resulting crystal structure.…
The nitrogen-vacancy (NV) centre in diamond is emerging as a promising platform for solid-state quantum information processing and nanoscale metrology. Of interest in these applications is the manipulation of the NV charge, which can be…
The recent progress in formation of two-dimensional (2D) GaN by a migration-enhanced encapsulated technique opens up new possibilities for group III-V 2D semiconductors with a band gap within the visible energy spectrum. Using…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
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…
Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications. However, in most cases specific defects have not yet been…
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
The advancement of quantum optical science and technology with solid-state emitters such as nitrogen-vacancy (NV) centers in diamond critically relies on the coherence of the emitters' optical transitions. A widely employed strategy to…
Negatively charged nitrogen-vacancy (NV) centers and other color centers in diamonds have emerged as promising platforms for quantum communication, quantum information processing, and nanoscale sensing, owing to their long spin coherence…