Graphene was the first material predicted to realize a topological insulator (TI), but unfortunately the gap is unobservably small due to carbon's weak spin-orbital coupling (SOC). Based on first-principles calculations, we propose a stable sp-sp2 hybrid carbon network as a graphene analog whose electronic band structures in proximity of the Fermi level are characterized by Dirac cones. We demonstrate that this unique carbon framework has topologically nontrivial electronic structures with the Z2 topological invariant of v = 1 which is quite promising for hosting the quantum spin Hall effect (QSHE) in an experimentally accessible low temperature regime (<7 K). This provides a viable approach for searching for new TIs in 2D carbon allotropes.

From first-principles calculations, we proposed a silicon germanide (SiGe) analog of silicene. This SiGe monolayer is stable and free from imaginary frequency in the phonon spectrum. The electronic band structure near the Fermi level can be characterized by Dirac cones with the Fermi velocity comparable to that of silicene. The Ge and Si atoms in SiGe monolayer exhibit different tendencies in binding with hydrogen atoms, making sublattice-selective hydrogenation and consequently electron spin-polarization possible.

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From first-principles calculations, a novel carbon material with superhardness and metallicity is proposed and a possible endothermic transition is evaluated.

Silicon carbide (SiC)-based defects are promising for quantum communications, quantum information processing, and for the next generation of quantum sensors, as they feature long coherence times, frequencies near the telecom, and optical and microwave transitions. For such applications, the efficient initialization of the spin state is necessary. We develop a theoretical description of the spin polarization process by using the intersystem crossing of the silicon vacancy defect, which is enabled by a combination of optical driving, spin-orbit coupling, and interaction with vibrational modes. By using distinct optical drives, we analyze two spin polarization channels. Interestingly, we find that different spin projections of the ground state manifold can be polarized. This work helps to understand initialization and readout of the silicon vacancy and explains some existing experiments with the silicon vacancy center in SiC.