Deviations from continuum mechanics are always expected in nanoscale structures. We investigate the validity of the plate idealization of ultrathin graphene by gaining insight into the response of chemical bonds to bending deformations. In the monolayer, a bond orbital model reveals the breakdown of the plate phenomenology. In the multilayer, objective molecular dynamics simulations identify the validity margin and the role of discreteness in the plate idealization. Our result has implications for a broad class of phenomena where the monolayer easily curves, and for the design of mass and force detection devices.

We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasiparticles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal structure complexity and facilitates calculation of full anharmonic phonon dispersions, as long as phonon quasiparticles are well defined. We validate this approach to obtain anharmonic effects with calculations in MgSiO3 perovskite, the major Earth forming mineral phase. First, we reproduce irregular thermal frequency shifts of well characterized Raman modes. Second, we combine the phonon gas model (PGM) with quasiparticle frequencies and reproduce free energies obtained using thermodynamic integration. Combining thoroughly sampled quasiparticle dispersions with the PGM we then obtain first-principles anharmonic free energy in the thermodynamic limit (N→∞).

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The nonlinear elastic response of carbon nanotubes ͑CNTs͒ in torsion is derived with objective molecular dynamics and a density-functional-based tight-binding model. The critical strain beyond which CNTs behave nonlinearly, the most favorable rippling morphology, and the twist-and morphology-related changes in fundamental band gap are identified from a rigorous atomistic description. There is a sharply contrasting behavior in the electronic response: while in single-walled CNTs the band-gap variations are dominated by rippling, multiwalled CNTs with small cores exhibit an unexpected insensitivity. Results are assistive for experiments performed on CNT-pedal devices.

We present, for the first time, an atomic-level and quantitative study of a strain-induced pseudomagnetic field in graphene nanoribbons with widths of hundreds of nanometers. We show that twisting strongly affects the band structures of graphene nanoribbons with arbitrary chirality and generates well-defined pseudo-Landau levels, which mimics the quantization of massive Dirac fermions in a magnetic field up to 160 T. Electrons are localized either at ribbon edges forming the edge current or at the ribbon center forming the snake orbit current, both being valley polarized. Our result paves the way for the design of new graphene-based nanoelectronics.

The stability of the most promising ground state candidate Si nanowires with less than 10 nm in diameter is comparatively studied with objective molecular dynamics coupled with nonorthogonal tight-binding and classical potential models. The computationally expensive tight-binding treatment becomes tractable due to the substantial simplifications introduced by the presented symmetry-adapted scheme. It indicates that the achiral polycrystalline of fivefold symmetry and the wurtzite wires of threefold symmetry are the most favorable quasi-one-dimensional Si arrangements. Quantitative differences with the classical model description are noted over the whole diameter range. Using a Wulff energy decomposition approach it is revealed that these differences are caused by the inability of the classical potential to accurately describe the interaction of Si atoms on surfaces and strained morphologies.

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Realization of half-metallicity in low dimensional materials is a fundamental challenge for nano spintronics, which is a critical component for next-generation information technology. Using the method of generalized Bloch theorem, we show that an in-plane bending can induce inhomogeneous strains, which in turn lead to spin-splitting in zigzag graphene nanoribbons and results in the highly desired half-metallic state. Unlike the previously proposed scheme that requires unrealistically strong external electric fields, the obtained half-metallicity with sizeable half-metallic gap and high energetic stability of magnetic order of edge states requires only relatively low-level strain in the in-plane bending. Given the superior structural flexibility of graphene and the recent experimental advances in controllable synthesis of graphene nanoribbons, our design provides a hitherto most practical approach to the realization of half-metallicity in low dimensional systems. This work, thus paves a way towards the design of nanoscale spintronic devices through strain engineering.