相关论文: Theoretical Design of a Shallow Donor in Diamond b…
First-principles density functional simulations were employed to investigate the geometries, electrical properties, and hyperfine structures of various beryllium-doped diamond configurations, including interstitial (Be$_i$), substitutional…
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…
Dispersed impurities in diamond present a flourishing platform for research in quantum informatics, spintronics and single phonon emitters. Based on the vast pool of experimental and theoretical work describing impurity atoms in diamond, we…
An extensive search for low-energy lithium defects in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method shows that the four-lithium-atom substitutional point defect is…
Nitrogen impurities help to stabilize the negatively-charged-state of NV$^-$ in diamond, whereas magnetic fluctuations from nitrogen spins lead to decoherence of NV$^-$ qubits. It is not known what donor concentration optimizes these…
Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy ($V_{\text{Zn}}$) complexed with common donor impurities in ZnO are reported. Complexing $V_{\text{Zn}}$ with…
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…
Donor impurities in wide direct band gap semiconductors provide a promising platform for spin--photon quantum technologies by combining a donor spin qubit with optically addressable transitions. In ZnO, the shallow donor with the largest…
The electronic and magnetic properties of a neutral substitutional nickel (Ni$_s^0$) impurity in diamond are studied using density functional theory in the generalized gradient approximation. The spin-one ground state consists of two…
We report the first experimental observation of a doubly-charged defect in diamond, SiV2-, in silicon and nitrogen co-doped samples. We measure spectroscopic signatures we attribute to substitutional silicon in diamond, and identify a…
The silicon-vacancy (SiV) and nitrogen-vacancy (NV) centers in diamond are commonly regarded as prototypical defects for solid-state quantum information processing. Here we show that when silicon and nitrogen are simultaneously introduced…
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…
We performed neutron powder diffraction experiments on lithium imide Li2NH, and have proposed a revised crystal structure model. Li2NH has a face-centered cubic structure with a partially occupied hydrogen site. Of the possible crystal…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
The neutrally-charged silicon vacancy in diamond is a promising system for quantum technologies that combines high-efficiency, broadband optical spin polarization with long spin lifetimes (T2 ~ 1 ms at 4 K) and up to 90% of optical emission…
We have quantified substitutional impurity concentrations in synthetic diamond crystals down to sub parts-per-billion levels. The capture lifetimes of electrons and excitons injected by photoexcitation were compared for several samples with…
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.…
We report a new approach to simulate amorphous networks of covalently bonded materials that leads to excellent radial distribution functions and realistic atomic arrangements. We apply it to generate the first ab initio structures of…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…