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There is a continuous search for solid-state spin qubits operating at room temperature with excitation in the IR communication bandwidth. Recently we have introduced the photoelectric detection of magnetic resonance (PDMR) to read the electron spin state of nitrogen-vacancy (NV) center in diamond, a technique which is promising for applications in quantum information technology. By measuring photoionization spectra on a diamond crystal we found two ionization thresholds that were not reported before. On the same sample we also observed absorption and photoluminescence signatures that were identified in literature as Ni associated defects. We performed emph{ab initio} calculation of the photo-ionization cross-section of the nickel split vacancy complex (NiV) and N-related defects in their relevant charge states and fitted the concentration of these defects to the measured photocurrent spectrum, which led to a surprising match between experimental and calculated spectra. This study enabled to identify the two unknown ionization thresholds with the two acceptor levels of NiV. Because the excitation of NiV is in infrared, the photocurrent detected from the paramagnetic NiV color centers is a promising way towards designing a novel type of electrically readout qubits.
Quantum-mechanical ab initio calculations are performed to elucidate the vibrational spectroscopic features of a common irradiation-induced defect in diamond, i.e. the neutral vacancy. Raman spectra are computed analytically through a Coupled-Perturb
We study coherent backscattering phenomena from single and multiple stacking faults (SFs) in 3C- and 4H-SiC within density functional theory quantum transport calculations. We show that SFs give rise to highly dispersive bands within both the valance
In a recent paper, Iba~nez-Azpiroz et al. [Phys. Rev. B 97, 245143 (2018)] derive a band-truncation-error-free formula for calculating the generalized derivative of the interband dipole matrix using Wannier interpolation. In practice, the denominator
Motivated by the discovery of multiferroicity in the geometrically frustrated triangular antiferromagnet CuCrO$_2$ below its Neel temperature $T_N$, we investigate its magnetic and ferroelectric properties using ab initio calculations and Monte Carlo
Photochromism in single nitrogen-vacancy optical centers in diamond is demonstrated. Time-resolved optical spectroscopy shows that intense irradiation at 514 nm switches the nitrogen-vacancy defects to the negative form. This defect state relaxes bac