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Hybrid Group IV Nanophotonic Structures Incorporating Diamond Silicon-Vacancy Color Centers  [PDF]
Jingyuan Linda Zhang,Hitoshi Ishiwata,Thomas M. Babinec,Marina Radulaski,Kai Müller,Konstantinos G. Lagoudakis,Constantin Dory,Jeremy Dahl,Robert Edgington,Veronique Soulière,Gabriel Ferro,Andrey A. Fokin,Peter R. Schreiner,Zhi-Xun Shen,Nicholas A. Melosh,Jelena Vu?kovi?
Physics , 2015,
Abstract: We demonstrate a new approach for engineering group IV semiconductor-based quantum photonic structures containing negatively charged silicon-vacancy (SiV$^-$) color centers in diamond as quantum emitters. Hybrid SiC/diamond structures are realized by combining the growth of nanoand micro-diamonds on silicon carbide (3C or 4H polytype) substrates, with the subsequent use of these diamond crystals as a hard mask for pattern transfer. SiV$^-$ color centers are incorporated in diamond during its synthesis from molecular diamond seeds (diamondoids), with no need for ionimplantation or annealing. We show that the same growth technique can be used to grow a diamond layer controllably doped with SiV$^-$ on top of a high purity bulk diamond, in which we subsequently fabricate nanopillar arrays containing high quality SiV$^-$ centers. Scanning confocal photoluminescence measurements reveal optically active SiV$^-$ lines both at room temperature and low temperature (5 K) from all fabricated structures, and, in particular, very narrow linewidths and small inhomogeneous broadening of SiV$^-$ lines from all-diamond nano-pillar arrays, which is a critical requirement for quantum computation. At low temperatures (5 K) we observe in these structures the signature typical of SiV$^-$ centers in bulk diamond, consistent with a double lambda. These results indicate that high quality color centers can be incorporated into nanophotonic structures synthetically with properties equivalent to those in bulk diamond, thereby opening opportunities for applications in classical and quantum information processing.
Comparative study of hybrid functionals applied to structural and electronic properties of semiconductors and insulators  [PDF]
Yu-ichiro Matsushita,Kazuma Nakamura,Atsushi Oshiyama
Physics , 2011, DOI: 10.1103/PhysRevB.84.075205
Abstract: We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals, PBE0 by Perdew, Ernzerhof, and Becke, HSE by Heyd, Sucseria, and Ernzerhof, and a long-range corrected (LC) functional, are implemented in a well-established plane-wave-basis-set scheme combined with norm-conserving pseudopotentials, thus enabling us to assess applicability of each functional on equal footing to the properties of the materials. The materials we have examined in this paper range from covalent to ionic materials as well as a rare-gas solid whose energy gaps determined by experiments are in the range of 0.6 eV - 14.2 eV: i.e., Ge, Si, BaTiO$_3$, $\beta$-GaN, diamond, MgO, NaCl, LiCl, Kr, and LiF. We find that the calculated bulk moduli by the hybrid functionals show better agreement with the experiments than the generalized gradient approximation (GGA) provides, whereas the calculated lattice constants by the hybrid functionals and GGA show comparable accuracy. The calculated energy band gaps and the valence-band widths for the ten prototype materials show substantial improvement using the hybrid functional compared with GGA. In particular, it is found that the band gaps of the ionic materials as well as the rare-gas solid are well reproduced by the LC-hybrid functional, whereas those of covalent materials are well described by the HSE functional. We also examine exchange effects due to short-range and long-range components of the Coulomb interaction and propose an optimum recipe to the short-range and long-range separation in treating the exchange energy.
Signal transduction and conversion with color centers in diamond and piezo-elements  [PDF]
Jianming Cai,Fedor Jelezko,Martin B. Plenio
Physics , 2014, DOI: 10.1038/ncomms5065
Abstract: The ability to measure weak signals such as pressure, force, electric field, and temperature with nanoscale devices and high spatial resolution offers a wide range of applications in fundamental and applied sciences. Here we present a proposal for a hybrid device composed of thin film layers of diamond with color centers implanted and piezo-active elements for the transduction and measurement of a wide variety of physical signals. The magnetic response of a piezomagnetic layer to an external stress or a stress induced by the change of electric field and temperature is shown to affect significantly the spin properties of nitrogen-vacancy centers in diamond. Under ambient conditions, realistic environmental noise and material imperfections, our detailed numerical studies show that this hybrid device can achieve significant improvements in sensitivity over the pure diamond based approach in combination with nanometer scale spatial resolution. Beyond its applications in quantum sensing the proposed hybrid architecture offers novel possibilities for engineering strong coherent couplings between nanomechanical oscillator and solid state spin qubits.
Hybrid inverse problems and internal functionals  [PDF]
Guillaume Bal
Mathematics , 2011,
Abstract: This paper reviews recent results on hybrid inverse problems, which are also called coupled-physics inverse problems of multi-wave inverse problems. Inverse problems tend to be most useful in, e.g., medical and geophysical imaging, when they combine high contrast with high resolution. In some settings, a single modality displays either high contrast or high resolution but not both. In favorable situations, physical effects couple one modality with high contrast with another modality with high resolution. The mathematical analysis of such couplings forms the class of hybrid inverse problems. Hybrid inverse problems typically involve two steps. In a first step, a well-posed problem involving the high-resolution low-contrast modality is solved from knowledge of boundary measurements. In a second step, a quantitative reconstruction of the parameters of interest is performed from knowledge of the point-wise, internal, functionals of the parameters reconstructed during the first step. This paper reviews mathematical techniques that have been developed in recent years to address the second step. Mathematically, many hybrid inverse problems find interpretations in terms of linear and nonlinear (systems of) equations. In the analysis of such equations, one often needs to verify that qualitative properties of solutions to elliptic linear equations are satisfied, for instance the absence of any critical points. This paper reviews several methods to prove that such qualitative properties hold, including the method based on the construction of complex geometric optics solutions.
Density-based mixing parameter for hybrid functionals  [PDF]
Miguel A. L. Marques,Julien Vidal,Micael J. T. Oliveira,Lucia Reining,Silvana Botti
Physics , 2010, DOI: 10.1103/PhysRevB.83.035119
Abstract: A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major problem still remains, related to the use of one single mixing parameter for all materials. Guided by physical arguments that connect the mixing parameter to the dielectric properties of the solid, and ultimately to its band gap, we propose a method to calculate this parameter from the electronic density alone. This method is able to cut significantly the error of traditional hybrid functionals for large and small gap materials, while retaining a good description of structural properties. Moreover, its implementation is simple and leads to a negligible increase of the computational time.
False Prediction of Fundamental Properties of Metals by Hybrid Functionals  [PDF]
Weiwei Gao,Tesfaye A. Abtew,Tianyi Cai,Y. Y. Sun,S. B. Zhang,Peihong Zhang
Physics , 2015,
Abstract: The repercussions of an inaccurate account of electronic states near the Fermi level EF by hybrid functionals in predicting several important metallic properties are investigated. The diffculties in- clude a vanishing or severely suppressed density of states (DOS) at EF, significantly widened valence bandwidth, greatly enhanced electron-phonon (el-ph) deformation potentials, and an overestimate of magnetic moment in transition metals. The erroneously enhanced el-ph coupling calculated by hybrid functionals may lead to a false prediction of lattice instability. The main culprit of the problem comes from the simplistic treatment of the exchange functional rooted in the original Fock exchange energy. The use of a short-ranged Coulomb interaction alleviates some of the drawbacks but the fundamental issues remain unchanged.
Single Color Centers Implanted in Diamond Nanostructures  [PDF]
Birgit J. M. Hausmann,Thomas M. Babinec,Jennifer T. Choy,Jonathan S. Hodges,Sungkun Hong,Irfan Bulu,A. Yacoby,M. D. Lukin,Marko Lon?ar
Physics , 2010, DOI: 10.1088/1367-2630/13/4/045004
Abstract: The development of materials processing techniques for optical diamond nanostructures containing a single color center is an important problem in quantum science and technology. In this work, we present the combination of ion implantation and top-down diamond nanofabrication in two scenarios: diamond nanopillars and diamond nanowires. The first device consists of a 'shallow' implant (~20nm) to generate Nitrogen-vacancy (NV) color centers near the top surface of the diamond crystal. Individual NV centers are then isolated mechanically by dry etching a regular array of nanopillars in the diamond surface. Photon anti-bunching measurements indicate that a high yield (>10%) of the devices contain a single NV center. The second device demonstrates 'deep' (~1\mu m) implantation of individual NV centers into pre-fabricated diamond nanowire. The high single photon flux of the nanowire geometry, combined with the low background fluorescence of the ultrapure diamond, allows us to sustain strong photon anti-bunching even at high pump powers.
SCAN-based hybrid and double-hybrid density functionals from parameter-free models  [PDF]
Kerwin Hui,Jeng-Da Chai
Physics , 2015,
Abstract: By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing parameter-free hybrid and double-hybrid models, we propose one hybrid (SCAN0) and three double-hybrid (SCAN0-DH, SCAN-QIDH, and SCAN0-2) density functionals, which are free of any empirical parameter. The SCAN-based hybrid and double-hybrid functionals consistently outperform their parent SCAN semilocal functional for a diverse range of applications. The SCAN-based semilocal, hybrid, and double-hybrid functionals generally perform better than the corresponding PBE-based functionals. In addition, the SCAN0-2 and SCAN-QIDH double-hybrid functionals significantly reduce the self-interaction error and noncovalent interaction error associated with their parent SCAN semilocal functional, extending the applicability of SCAN-based functionals to a very wide variety of systems.
First Principles Study of Adsorption of $O_{2}$ on Al Surface with Hybrid Functionals  [PDF]
Heng-Rui Liu,Hongjun Xiang,X. G. Gong
Physics , 2011, DOI: 10.1063/1.3665032
Abstract: Adsorption of $O_{2}$ molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of $O_{2}$ molecule on the Al(111) surface using hybrid functionals. In contrast to the previous LDA/GGA, the present calculations with hybrid functionals successfully predict that $O_{2}$ molecule can be absorbed on the Al(111) surface with a barrier around 0.2$\thicksim$0.4 eV, which is in good agreement with experiments. Our calculations predict that the LUMO of $O_{2}$ molecule is higher than the Fermi level of the Al(111) surface, which is responsible for the barrier of the $O_{2}$ adsorption.
Alternative Method for Studying Color Centers in CsCl Thin Films  [PDF]
Kuldeep Kumar,P. Arun,R. Kumar,N. C. Mehra,L. Makinistian,E. A. Albanesi
Physics , 2007,
Abstract: The optical properties of cesium chloride (CsCl) are changed with presence of vacancies in the crystal structure giving rise to what is called as "color centers". We have unconventionally adopted Tauc's method to determine the characteristic color centers and have modeled the correlation among the film optical properties and lattice size, highlighting the interrelation between the structural and optical properties of alkali halide films.
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