Related papers: Density functional theory study of substitutional …
We discuss the side resonances of optically detected magnetic resonance in diamond crystal and propose the new approach to the calculation of hyperfine interaction in composed system, consisted of negatively charged nitrogen-vacancy NV-…
The nitrogen-vacancy (NV) center in diamond is well known in quantum metrology and quantum information for its favorable spin and optical properties, which span a wide temperature range from near zero to over 600 K. Despite its prominence,…
We report on a mathematical model of the photoelectric response of NV colour centres in diamond, that can be employed for sensing and quantum science information applications. Although the model applies to NV centre in diamond, it can be…
We present a new technique which allows the fully {\em ab initio} calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations. The technique uses the…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
Intense "blue-green" phosphorescence is commonly observed in near colourless lab-grown high-pressure high-temperature (HPHT) diamonds following optical excitation at or above the indirect bandgap. We have employed a holistic combination of…
The ground state spin of the negatively charged nitrogen-vacancy center in diamond has many exciting applications in quantum metrology and solid state quantum information processing, including magnetometry, electrometry, quantum memory and…
Compositionally tunable vanadium oxyhydrides Sr2VO4-xHx (x = 0 - 1) without considerable anion vacancy were synthesized by high-pressure solid state reaction. The crystal structures and their properties were characterized by powder neutron…
Formation and excitation energies as well charge transition levels, are determined forthe substitutional nitrogen (Ns),the vacancy (V) and related point defects (NV, NVH, N2, N2V and V2) by screened non-local hybrid density functional…
The nitrogen-vacancy center (NV) in diamond, with its exceptional spin coherence and convenience in optical spin initialization and readout, is increasingly used both as a quantum sensor and as a building block for quantum networks.…
The interaction of solid-state electronic spins with deformations of their host crystal is an important ingredient in many experiments realizing quantum information processing schemes. Here, we theoretically characterize that interaction…
The surface functionalization of diamond has been extensively studied through a variety of techniques, such as oxidation. Several oxygen groups have been correspondingly detected on the oxidized diamond, such as COC (ester), CO (ketonic),…
To investigate the mechanism of radiation detection in diamonds, we developed a real time time dependent density functional theory based calculation scheme to evaluate changes in the density of states induced by alpha ray irradiation. A…
We propose to identify the new "intermediate" morphology in subsaturation nuclear matter observed in a recent quantum molecular dynamics simulation with the ordered bicontinuous double-diamond structure known in block copolymers. We…
We study spectroscopy of negatively charged nitrogen-vacancy center in diamond at high temperatures under high vacuum conditions. Spin resonances are studied using optical detection of magnetic resonance (ODMR), and optical spectroscopy is…
We report the filling control of the pyrochlore oxide Y2Ir2O7. Metallic ground state appears with increasing substitution content x (x >= 0.3). We have revealed that the density of states at the Fermi level rapidly changes with x by this…
The band structure, density of states, and the Fermi surface of a tungsten oxide WO$_{2.9}$ with idealized crystal structure (ideal octahedra WO$_6$ creating a "square lattice") is obtained within the density functional theory in the…
The negatively charged nitrogen-vacancy (NV) center in diamond is a leading solid-state quantum emitter, offering spin-photon interfaces over a wide temperature range with applications from electromagnetic sensing to bioimaging. While NV…
We have performed high resolution photoemission study of substitutionally disordered alloys Cu-Pt, Cu-Pd, Cu-Ni, and Pd-Pt. The ratios between alloy spectra and pure metal spectra are found to have dips at the Fermi level when the residual…
Competition between collective states like charge density wave and superconductivity is played out in some of the transition metal dichalcogenides unencumbered by the spin degrees of freedom. Although 2H-NbSe$_2$ has received much less…