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- Guangzhao Qin, Qing-Bo Yan, +4 authors Gang Su
- Scientific reports
- 2014

We systematically investigated the geometric, electronic and thermoelectric (TE) properties of bulk black phosphorus (BP) under strain. The hinge-like structure of BP brings unusual mechanical responses such as anisotropic Young's modulus and negative Poisson's ratio. A sensitive electronic structure of BP makes it transform among metal, direct and indirect… (More)

- Xian-Lei Sheng, Qing-Bo Yan, Fei Ye, Qing-Rong Zheng, Gang Su
- Physical review letters
- 2011

A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group Fd3m as diamond, which is thus coined as T-carbon. The calculations on geometrical, vibrational, and electronic… (More)

- Xian-Lei Sheng, Qing-Bo Yan, Qing-Rong Zheng, Gang Su
- Physical chemistry chemical physics : PCCP
- 2009

Based on ab initio calculations, we have studied the geometrical, electronic properties and chemical bonding of boron fullerenes B(32+8k) (0 < or = k < or = 7) with four-membered rings and B(32) solid phases. The relative energies and the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO)… (More)

- Hui-Juan Cui, Xian-Lei Sheng, Qing-Bo Yan, Qing-Rong Zheng, Gang Su
- Physical chemistry chemical physics : PCCP
- 2013

By means of first-principles calculations combined with the tight-binding approximation, the strain-induced semiconductor-semimetal transition in graphdiyne is discovered. It is shown that the band gap of graphdiyne increases from 0.47 eV to 1.39 eV with increasing the biaxial tensile strain, while the band gap decreases from 0.47 eV to nearly zero with… (More)

- Eric Germaneau, Gang Su, Qing-Rong Zheng
- Journal of physics. Condensed matter : an…
- 2013

The present investigation searched for new boron nitride (BN) polymorphs by means of first-principles simulations. The ab initio random structure searching strategy was implemented. The electronic and mechanical properties and equation of states of three new metastable BN crystal forms with equilibrium energies close to the most stable B4N4 form, c-BN, are… (More)

We have systematically studied both classical and quantum chaotic behaviors of two colliding harmonic oscillators. The classical case falls in Kolmogorov-Arnold-Moser class. It is shown that there exists an energy threshold, above which the system becomes nonintegrable. For some values of the initial energy near the threshold, we have found that the ratio… (More)

- Guangzhao Qin, Qing-Bo Yan, +4 authors Gang Su
- Scientific reports
- 2016

This Article contains errors in the insets of Figures 3(a), 3(b) and 3(c), where the stress values were incorrectly given as three times smaller than the correct GPa values. The correct Figure 3 appears below as Figure 1. As such, in the Results section, under subheading 'Strain modulated electronic structure. ' : " The Young's modulus along x, y and z… (More)

- Li-Chuan Zhang, Guangzhao Qin, +4 authors Gang Su
- Scientific reports
- 2016

By means of extensive ab initio calculations, a new two-dimensional (2D) atomic material tin selenide monolayer (coined as tinselenidene) is predicted to be a semiconductor with an indirect gap (~1.45 eV) and a high hole mobility (of order 10000 cm(2)V(-1)S(-1)), and will bear an indirect-direct gap transition under a rather low strain (<0.5 GPa).… (More)

- Éric Germaneau, Gang Su, Qing-Rong Zheng
- Computer Physics Communications
- 2013

In this paper we present an implementation of the modified Becke–Johnson meta-GGA functional (TB09) in the PWSCF program of Quantum ESPRESSO package via the Libxc library. Using the functionals of TB09 we calculated the band gaps of some semiconductors and compared the results with previous calculations and experiments. We showed that combining GGA… (More)

- Xi Chen, Qing-Rong Zheng, Gang Su
- Journal of physics. Condensed matter : an…
- 2010

The spin transfer effect in a ferromagnet-quantum dot (insulator)-ferromagnet Aharonov-Bohm (AB) ring system with Rashba spin-orbit (SO) interactions is investigated by means of the Keldysh nonequilibrium Green function method. It is found that both the magnitude and direction of the spin transfer torque (STT) acting on the right ferromagnet electrode can… (More)

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