Ninghai Su

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We have performed first-principles calculations of graphene edge stresses, which display two interesting quantum manifestations absent from the classical interpretation: the armchair edge stress oscillates with a nanoribbon width, and the zigzag edge stress is noticeably reduced by spin polarization. Such quantum stress effects in turn manifest in(More)
Topological insulators (TI) are a class of materials exhibiting unique quantum transport properties with potential applications in spintronics and quantum computing. To date, all of the experimentally confirmed TIs are inorganic materials. Recent theories predicted the possible existence of organic TIs (OTI) in two-dimensional (2D) organometallic(More)
Highlights • A framework for concurrent atomistic/continuum simulation of graphene is developed. • The TBDM is re-formulated based on the Nosé–Hoover thermostat. • The AIREBO potential is used, which is carefully weighted in the bridging zone. • The Q1STs solid-shell element is modified to include the energy scaling function. • A thermodynamically rigorous(More)
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