Related papers: Nature of point defects in bulk hexagonal diamond
Superconductivity of boron-doped diamond, reported recently at T_c=4 K, is investigated exploiting its electronic and vibrational analogies to MgB2. The deformation potential of the hole states arising from the C-C bond stretch mode is 60%…
Diamond is a promising material for high-power electronic applications in both the dc and rf domains. However, the predicted advantages are yet to be realized for a number of technical challenges. In particular, n-type devices have not been…
Expressions for dependences of the pre-exponential factor \sigma_3 and the thermal activation energy \epsilon_3 of hopping electric conductivity of holes via boron atoms on the boron atom concentration N and the compensation ratio K are…
Superconductivity in an uncompensated boron doped diamond, a very recent observation, is strikingly close to an earlier observation of Anderson-Mott insulator to metal transition, prompting us to suggest an electron correlation driven…
Achieving high NV center conversion efficiency remains a key challenge in advancing diamond-based quantum technologies. The generally accepted mechanism for NV formation is that irradiation-induced vacancies become mobile during annealing…
Key properties of nine possible defect sites in hexagonal boron nitride (h-BN) are predicted using density-functional theory and are corrected by applying results from high-level ab initio calculations. Observed h-BN electron-paramagnetic…
Ultraviolet (UV) quantum emitters in hexagonal boron nitride (hBN) have generated considerable interest due to their outstanding optical response. Recent experiments have identified a carbon impurity as a possible source of UV single photon…
The negatively charged nitrogen-vacancy center in diamond is a prototype photoluminescent point defect spin qubit with promising quantum technology applications, enabled by its efficient optical spin polarization and readout. Its low-lying…
We elucidate the effects of defect disorder and $e$-$e$ interaction on the spectral density of the defect states emerging in the Mott-Hubbard gap of doped transition-metal oxides, such as Y$_{1-x}$Ca$_{x}$VO$_{3}$. A soft gap of kinetic…
The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…
We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in…
Superconducting high-entropy alloys (HEAs) are a newly burgeoning field of unconventional superconductors and raise intriguing questions about the presence of superconductivity in highly disordered systems, which lack regular phonon modes.…
We predict a new three-dimensional (3D) boron allotrope based on systematic first-principles electronic structure calculations. This allotrope can be derived by substituting each carbon atom in a hexagonal diamond lattice with a B$_{4}$…
Carbon- and boron-2$p$ states of superconducting and non-superconducting boron-doped diamond samples are measured using soft X-ray emission and absorption spectroscopy. For the superconducting sample, a large density of hole states is…
Ceria (CeO$_2$) is a material of significant technological importance. A detailed understanding of the material's defect physics and chemistry is key to understanding and optimizing its properties. Here, we report a hybrid…
Homoepitaxial diamond layers doped with boron in the 10^20-10^21 /cm3 range are shown to be type II superconductors with sharp transitions (~0.2K) at temperatures increasing from 0 to 2.1 K with boron contents. The critical concentration…
The practical implementation of lithium-metal anodes has been hindered by uncontrollable dendrite formation and interfacial instability. This study presents a defect-engineering approach of a chemically stable and electrically insulating…
We investigate the native point defects in the long-wavelength infrared (LWIR) detector material Hg$_{0.75}$Cd$_{0.25}$Te using a dielectric-dependent hybrid density functional combined with spin-orbit coupling. Characterizing these point…
We present a comprehensive ab initio dataset of formation energies and elastic properties of intrinsic point defects across all the transition and rare earth hexagonal close packed (hcp) metals, as well as metalloid elements with hcp…
Basal-plane dislocations (BPDs) pose a great challenge to the reliability of bipolar power devices based on the 4H silicon carbide (4H-SiC). It is well established that heavy nitrogen (N) doping promotes the conversion of BPDs to threading…