arXiv subjects

Hang Xie

Publications and source records attributed to Hang Xie.

24 records · Page 2Linked to original sources

arXiv2016

Possible excited spin density wave states in zigzag graphene nanoribbons

We theoretically examine the possible spin ordered states in zigzag graphene nanoribbon in a large supercell by the self-consistent mean field method as well as the first principle calculation. In addition to the well-known anti-ferromagnetic (AF) and ferromagnetic (FM) edge states, we find that there are also some excited spin density wave (ESDW) states, the energy of which are close to the AF edge state (ground state). We thus argue that these ESDW states may coexist in experiment when the temperature is not too low. Our numerical results indicate that the allowed ESDW are commensurate; and their dispersion curve is plotted. This interesting feature results from the fact the there is a flat edge band near the Fermi surface in the graphene zigzag ribbon. Finally we use the non-equilibrium Green function theory combined with the Hubbard model to calculate some possible spin polarization states localized in the middle and terminal parts of graphene nanoribbons.

cond-mat.mes-hall↗

arXiv2015

Numerical methods for spin-dependent transport calculations and spin bound states analysis in Rashba waveguides

Numerical methods are developed in the quantum transport calculations for electron in the waveguides with spin-orbital (Rashba) interaction. The methods are based on a hybrid mode-matching scheme in which the wavefunctions are expressed as the superposition of eigenmodes in the lead regions and in the device region the wavefunction is expressed on the discrete basis. Two versions are presented for the lead without and with the Rashba interaction. In the latter case the eigenmodes are obtained from a quadratic eigenproblem calculation. These methods are suitable for the systems with variable geometries or arbitrary potential profiles. The computation can be effectively accelerated by the sparse matrix technique. We also investigate the Fano-Rashba bound states in the Rashba waveguides by some nonlinear eigenstate calculation. This calculation is based on a mode-matching method and self-consistent results are obtained in our calculations.

physics.comp-ph↗

arXiv2014

Complex absorbing potential based Lorentzian fitting scheme and time dependent quantum transport

Based on the complex absorbing potential (CAP) method, a Lorentzian expansion scheme is developed to express the self-energy. The CAP-based Lorentzian expansion of self-energy is employed to solve efficiently the Liouville-von Neumann equation of one-electron density matrix. The resulting method is applicable for both tight-binding and first-principles models, and is used to simulate the transient currents through graphene nanoribbons and a benzene molecule sandwiched between two carbon-atom-chains.

cond-mat.mes-hall↗

arXiv2013

Inelastic transport dynamics through attractive impurity in charge Kondo regime

Within the frame of quantum dissipation theory, we develop a new hierarchical equations of motion theory, combined with the small polaron transformation. We fully investigate the electron transport of a single attractive impurity system with the strong electron-phonon coupling in charge- Kondo regime. Numerical results demonstrate the following facts: (i) The density of states curve shows that the attraction mechanism results in not only the charge-Kondo resonance (i.e. elastic pair-transition resonance), but also the inelastic pair-transition resonances and inelastic cotunneling resonances. These signals are separated discernibly in asymmetric levels about Fermi level; (ii) The differential conductance spectrum shows the distinct peaks or wiggles and the abnormal split of pair-transition peaks under the asymmetric bias; (iii) The improvement of bath-temperature can enhance the phonon-emission (absorption)-assisted sequential tunneling and also strengthen the signals of inelastic pair-transition under the asymmetric bias; (iv) The inelastic dynamics driven by the ramp-up time-dependent voltage presents clear steps which can be tailored by the duration-time and bath-temperature; (v) The linear-response spectrum obtained from the linear-response theory in the Liouville space reveals the excitation signals of electrons' dynamical transition. Briefly, the physics caused by attraction mechanism stems from the double-occupancy or vacant-occupation of impurity system

cond-mat.mes-hall↗

arXiv2013

Time Dependent Quantum Transport Through Graphene Nanoribbons

Time-dependent quantum transport for graphene nanoribbons (GNR) are calculated by the hierarchical equation of motion (HEOM) method based on the nonequilibrium Green's function (NEGF) theory (Xie et.al, J. Chem. Phys. 137, 044113, 2012). In this paper, a new steady state calculation technique is introduced and accelerated by the contour integration, which is suitable for large systems. Three Lorentzian fitting schemes for the self-energy matrices are developed based on the nonlinear least square method. Within these schemes, the number of Lorentzians is effectively reduced and the fitting results are good and convergent. With these two developments in HEOM, we have calculated the transient currents in GNR. We find a new type of edge state with delta-function-like density of states in many semi-infinite armchair-type GNR.

cond-mat.mes-hall↗

arXiv2009

1D goes 2D: A Kosterlitz Thouless transition in superconducting arrays of 4-Angstrom carbon nanotubes

We report superconducting resistive transition characteristics for array(s) of coupled 4-Angstrom single wall carbon nanotubes embedded in aluminophosphate-five (AFI) zeolite. The transition was observed to initiate at 15K with a slow resistance decrease switching to a sharp, order of magnitude drop between 7.5-6.0K. The transition has strong (anisotropic) magnetic field dependence. Differential resistance versus current (voltage) measurements indicate that the establishment of coherence proceeds in stages as the temperature is lowered below 15K. In particular, the sharp resistance drop and its attendant nonlinear IV characteristics are consistent with the manifestations of a Kosterlitz-Thouless (KT) transition that establishes quasi long range order in the plane transverse to the c-axis of the nanotubes, leading to an inhomogeneous system comprising 3D superconducting regions connected by weak links. Global coherence is established at below 5K with the appearance of a well-defined supercurrent gap at 2K.

cond-mat.supr-con↗