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Many novel materials are being actively considered for quantum information science and for realizing high-performance qubit operation at room temperature. It is known that deep defects in wide-band gap semiconductors can have spin states and long coherence times suitable for qubit operation. We theoretically investigate from ab-initio density functional theory (DFT) that the defect states in the hexagonal silicon carbide (4H-SiC) are potential qubit materials. The DFT supercell calculations were performed with the local-orbital and pseudopotential methods including hybrid exchange-correlation functionals. Di-vacancies in SiC supercells yielded defect levels in the gap consisting of closely spaced doublet just above the valence band edge, and higher levels in the band gap. The divacancy with a spin state of 1 is charge neutral. The divacancy is characterized by C-dangling bonds and a Si-dangling bonds. Jahn-teller distortions and formation energies as a function of the Fermi level and single photon interactions with these defect levels will be discussed. In contrast, the anti-site defects where C, Si are interchanged have high formation energies of 5.4 eV and have just a single shallow defect level close to the valence band edge, with no spin. We will compare results including the defect levels from both the electronic structure approaches.
This paper presents a brief review of recent developments in the studies of fully hydrogenated graphene sheets, also known as “graphane,” and related initial results on partially hydrogenated structures. For the fully hydrogenated case, some important discrepancies exist between published first-principles calculations, and between calculations and experiment, with qualitative differences on whether or not the graphene sheet expands or contracts upon hydrogenation. The lattice change has important effects on partially hydrogenated structures. First-principles calculations of ribbon structures, with interfaces between graphane and graphene regions, show that the interfaces have substantial misfit strains. Calculating the interfacial energy must carefully account for the strain energy in the neighboring regions, and for sufficiently large regions between interfaces, defects at the interface that relieve the strain may be energetically preferable. Tight-binding simulations show that at ambient temperatures, segments of graphene sheets may spontaneously combine with atomic hydrogen to form regions of graphane. Small amounts of chemisorbed hydrogen distort the graphene layer, due to the lattice misfit.
We have developed an efficient scheme for simulating silicon nanowires with crystalline cores and amorphous sheaths, using molecular dynamics. By starting with a crystalline nanowire and performing high temperature anneal an amorphous outer sheath can be grown with controlled thickness on the nanowire. Simulations for  nanowires with diameters of 12 nm find low energy facets between the amorphous and crystalline layers. Simulations for  nanowires find weak faceting and an inhomogeneous amorphous-crystalline boundary.
We present a tight-binding model which goes beyond the traditional two-center approximation and allows the hopping parameters and the repulsive energy to be dependent on the bonding environment. We show that this model works well for metallic as well as covalent systems.
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