Xu, Yong, Wang, Jian-Sheng, Duan, Wenhui, Gu, Bing-Lin, Li, Baowen
Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon...
Prediction of Half Metallicity along the Edge of Boron Nitride Zigzag Nanoribbons (2008)
Zheng, Fawei, Zhou, Gang, Liu, Zhirong, Wu, Jian, Duan, Wenhui, Gu, Bing-Lin, ...
First-principles calculations reveal half metallicity in zigzag boron nitride (BN) nanoribbons (ZBNNRs). When the B edge, but not the N edge, of the ZBNNR is passivated, despite being a pure...
Huang, Bing, Li, Zuanyi, Liu, Zhirong, Zhou, Gang, Hao, Shaogang, Wu, Jian, ...
We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies,...
Making a field effect transistor on a single graphene nanoribbon by selective doping (2007)
Huang, Bing, Yan, Qimin, Zhou, Gang, Wu, Jian, Liu, Feng, Gu, Bing-Lin, ...
Using first-principle electronic structure calculations, we show a metal- semiconductor transition of a metallic graphene nanoribbon with zigzag edges induced by substitutional doping of Nitrogen or...
Yan, Binghai, Zeng, Xiao Cheng, Wu, Jian, Gu, Bing-Lin, Duan, Wenghui
First-principles calculations of crystalline silicon nanotubes (SiNTs) show that nonuniformity in wall thickness can cause sizable variation in the band gap as well as notable shift in the optical...
Suppression of spin-polarization in graphene nanoribbon by edge defect and impurity (2007)
Huang, Bing, Liu, Feng, Wu, Jian, Gu, Bing-Lin, Duan, Wenhui
We investigate the effect of edge defects (vacancies) and impurities (substitutional dopants) on the robustness of spin-polarization in graphene nanoribbons (GNRs) with zigzag edges, using...
Modulating transmission properties of nanoscale transistors by dipole effects near contacts (2005)
Yang, Li, Wu, Jian, Duan, Wenhui, Gu, Bing-Lin
We theoretically demonstrate that a dipole layer on the electrode can modulate the transmission properties of nanoscale devices by influencing the contact properties, through first principles...
Intrinsic magnetism of open boron nitride nanotubes (2005)
Hao, Shaogang, Zhou, Gang, Duan, Wenhui, Wu, Jian, Gu, Bing-Lin
This paper has been withdrawn by the author due to the incomplete results.
Unusual vortex structure in ultrathin Pb(Zr$_{0.5}$Ti$_{0.5}$)O$_3$ films (2004)
Wu, Zhongqing, Huang, Ningdong, Liu, Zhirong, Wu, Jian, Duan, Wenhui, Gu, Bing-Lin
Using a first-principles-based approach, we determine the ferroelectric pattern in PbZr$_{0.5}$Ti$_{0.5}$O$_3$ ultrathin film. It is found that vortex stripes are formed in the system and they are...
Wu, Zhongqing, Huang, Ningdong, Liu, Zhirong, Wu, Jian, Duan, Wenhui, Gu, Bing-Lin, ...
The ferroelectric properties of disorder Pb(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$ thin films are investigated with Monte Carlo simulations on the basis of a first-principles-derived Hamitonian. It is found...
Lu, Jun-Qiang, Wu, Jian, Duan, Wenhui, Gu, Bing-Lin, Johnson, H. T.
Two mechanisms that drive metal-to-semiconductor transitions in single-walled carbon nanotubes are theoretically analyzed through a simple tight-binding model. By considering simple structural...
Effects of Finite Deformed Length in Carbon Nanotubes (2003)
Lu, Jun-Qiang, Wu, Jian, Duan, Wenhui, Gu, Bing-Lin
The effect of finite deformed length is demonstrated by squashing an armchair (10,10) single-walled carbon nanotube with two finite tips. Only when the deformed length is long enough, an effectual...
Metal-to-semiconductor transition in squashed armchair carbon nanotubes (2003)
Lu, Jun-Qiang, Wu, Jian, Duan, Wenhui, Liu, Feng, Zhu, Bang-Fen, Gu, Bing-Lin
We investigate electronic transport properties of the squashed armchair carbon nanotubes, using tight-binding molecular dynamics and Green's function method. We demonstrate a metal-to-semiconductor...
Spin tunneling properties in mesoscopic magnets: effects of a magnetic field (2002)
Lu, Rong, Pan, Hui, Zhu, Jia-Lin, Gu, Bing-Lin
The tunneling of a giant spin at excited levels is studied theoretically in mesoscopic magnets with a magnetic field at an arbitrary angle in the easy plane. Different structures of the tunneling...
Lu, Rong, Zhu, Jia-Lin, Zhou, Yi, Gu, Bing-Lin
The spin-phase interference effects are studied analytically in resonant quantum tunneling of the N\'{e}el vector between degenerate excited levels in nanometer-scale single-domain antiferromagnets...
Proportion of frozen local polarization in relaxor ferroelectrics (2001)
Liu, Zhi-Rong, Zhang, Yong, Gu, Bing-Lin, Zhang, Xiao-Wen
A Landau-type phenomenological cluster theory was presented to model the freezing process of local polarization in relaxors. Based on the theory, the proportion of frozen polarization in...
Soft modes in two- and eight-direction order-disorder ferroelectrics (2001)
Liu, Zhi-Rong, Duan, Wenhui, Gu, Bing-Lin, Zhang, Xiao-Wen
The soft modes in the two- and eight-direction order-disorder ferroelectrics are calculated under the mean-field approximation. We find that the conventional method of the pseudospin model to...
Stochastic resonance induced by random fields in ferroelectrics (2001)
Liu, Zhi-Rong, Duan, Wenhui, Gu, Bing-Lin, Zhang, Xiao-Wen
We propose a mechanism of stochastic resonance induced by spatial noise (electric random fields) in ferroelectrics. The calculations demonstrate the characteristic of the stochastic resonance:...
Lu, Rong, Pan, Hui, Zhu, Jia-Lin, Gu, Bing-Lin
The quantum interference effects induced by the topological phase are studied analytically in biaxial antiferromagnets with an external magnetic field at an arbitrarily angle. This study provides a...
Eight-potential-well order-disorder ferroelectric model and effects of random fields (2000)
Liu, Zhi-Rong, Gu, Bing-Lin, Zhang, Xiao-Wen
An eight-potential-well order-disorder ferroelectric model was presented and the phase transition was studied under the mean-field approximation. It was shown that the two-body interactions are able...
Field-dependent quantum nucleation of antiferromagnetic bubbles (2000)
Lu, Rong, Zhou, Yi, Zhu, Jia-Lin, Gu, Bing-Lin
The phenomenon of quantum nucleation is studied in a nanometer-scale antiferromagnet with biaxial symmetry in the presence of a magnetic field at an arbitrary angle. Within the instanton approach, we...
Lu, Rong, Zhu, Jia-Lin, Liu, Zhi-Rong, Chang, Lee, Gu, Bing-Lin
The quantum tunneling of the magnetization vector are studied theoretically in single-domain ferromagnetic nanoparticles placed in an external magnetic field at an arbitrarily directed angle in the...
Effects of ac-field amplitude on the dielectric susceptibility of relaxors (2000)
Liu, Zhi-Rong, Gu, Bing-Lin, Zhang, Xiao-Wen
The thermally activated flips of the local spontaneous polarization in relaxors were simulated to investigate the effects of the applied-ac-field amplitude on the dielectric susceptibility. It was...
CVM studies on the atomic ordering in complex perovskite alloys (2000)
Liu, Zhi-Rong, Liu, Jian-She, Gu, Bing-Lin, Zhang, Xiao-Wen
The atomic ordering in complex perovskite alloys is investigated by the cluster variation method (CVM). For the 1/3\{111\}-type ordered structure, the order-disorder phase transition is the first...
Dielectric nonlinearity of relaxor ferroelectric ceramics at low ac drives (2000)
Zhang, Xiao-Wen, Liu, Xi, Liu, Zhi-Rong, Gu, Bing-Lin
Dielectric nonlinear response of (PbMg$_{1/3}$Nb$_{2/3}$O$_3$)$_{0.9}$(PbTiO$_3$)$_{0.1}$ (0.9PMN-0.1PT) relaxor ceramics was investigated under different ac drive voltages. It was observed that: (i)...
Phase interference of spin tunneling in an arbitrarily directed magnetic field (2000)
Lu, Rong, Zhu, Jia-Lin, Zhou, Yi, Gu, Bing-Lin
We present an exact analytic study on the topological phase interference effect in resonant quantum tunneling of the magnetization between degenerate excited levels for biaxial ferromagnets in an...
Lu, Rong, Kou, Su-Peng, Zhu, Jia-Lin, Chang, Lee, Gu, Bing-Lin
The quantum tunneling of the magnetization vector between excited levels are studied theoretically in single-domain ferromagnetic nanoparticles with biaxial crystal symmetry placed in an external...
Zhu, Jia-Lin, Lu, Rong, Kou, Su-Pen, Hu, Hui, Gu, Bing-Lin
The quantum interference effects induced by the Wess-Zumino term, or Berry phase are studied theoretically in resonant quantum coherence of magnetization vector between degenerate excited states in...
Scaling for domain growth in the Ising model with competing dynamics (1999)
Huang, Zhi-Feng, Gu, Bing-Lin, Tang, Yun
We study the domain growth of the one-dimensional kinetic Ising model under the competing influence of Glauber dynamics at temperature T and Kawasaki dynamics with a configuration-independent rate....