相关论文: Density functional theory study of substitutional …

Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full…

Motivated by recent angle-resolved photoemission spectroscopy (ARPES) observations of a highly metallic two-dimensional electron gas (2DEG) at the (001) vacuum-cleaved surface of SrTiO3 and the subsequent discussion on the possible role of…

The ground state spin of the negatively charged nitrogen-vacancy center in diamond has been the platform for the recent rapid expansion of new frontiers in quantum metrology and solid state quantum information processing. In ambient…

We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV$^-$) defect complex in diamond located in the vicinity of (111)- or (100)-oriented surfaces with mixed (N,H)-terminations. We assess the…

The negatively charged nitrogen-vacancy defect (NV)$^-$ in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the…

Pd(111) has recently been shown to exhibit a propensity to form a sub-nanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of…

Nitrogen-vacancy center in diamond is a solid state defect qubit with favorable coherence time up to room temperature which could be harnessed in several quantum enhanced sensor and quantum communication applications, and has a potential in…

Optical and microwave double resonance techniques are used to obtain the excited state structure of single nitrogen-vacancy centers in diamond. The excited state is an orbital doublet and it is shown that it can be split and associated…

The nitrogen-vacancy center in diamond attracts a lot of attention in sensing applications, mainly for temperature, magnetic field, and rotation measurements. Nuclear spins of carbon-13 surrounding the nitrogen-vacancy center can be used as…

Oxidizing Fe-doped BaTiO$_3$ is commonly expected to convert substitutional Fe$^{3+}$ acceptors into formal Fe$^{4+}$ centers. Yet, the experimentally accessible picture based on electron-paramagnetic resonance (EPR) is dominated by…

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…

Diamond materials are central to an increasing range of advanced technological demonstrations, from high power electronics, to nano-scale quantum bio-imaging with unprecedented sensitivity. However, the full exploitation of diamond for…

Diamond single crystals showing Infra-red features of pressurized CO2-I phase were studied using Transmission Electron Microscopy (TEM) and tomography. Numerous O-containing precipitates with sizes up to 45 nm are observed. The absolute…

We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…

Unpaired electronic spins at diamond surfaces are ubiquitous and can lead to excess magnetic noise. They have been observed in several studies to date, but their exact chemical nature is still unknown. We propose a simple model to explain…

We study the photo-physical stability of ensemble near-surface nitrogen vacancy (NV) centers in diamond under vacuum and air. The optically detected magnetic resonance contrast of the NV centers was measured following exposure to laser…

We investigate the effect of surface termination on the charge state of nitrogen vacancy centers, which have been ion-implanted few nanometers below the surface of diamond. We find that, when changing the surface termination from oxygen to…

Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…

Possibility for collectivization of acceptor states in a semiconductor, converting it to metal, is discussed within the scope of Anderson s-d hybride model. This model is generalized for multicomponent band structure and composite acceptor…

Single-layer diamond or diamane is substituted by N atoms assisting the diamond-like structure to be stabilize without any passivation. One fourth of N substitution in diamane, vertically stacking as NCCC, is found to be stable by surface…