4 papers · 1 filter
Adsorption of gas molecules on graphene nanoribbons and its implication for nano-scale molecule sensor
Bing Huang, Zuanyi Li, Zhirong Liu +5
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, adsorp…
Unusual vortex structure in ultrathin Pb(ZrTi)O films
Zhongqing Wu, Ningdong Huang, Zhirong Liu +3
Using a first-principles-based approach, we determine the ferroelectric pattern in PbZrTiO ultrathin film. It is found that vortex stripes are formed in the sys…
Ferroelectricity in Pb(ZrTi)O thin films: critical thickness and 180 stripe domains
Zhongqing Wu, Ningdong Huang, Zhirong Liu +4
The ferroelectric properties of disorder Pb(ZrTi)O thin films are investigated with Monte Carlo simulations on the basis of a first-principles-derived Hamiton…
Huge enhancement of electronmechanical responses in compositionally modulated PZT
Ningdong Huang, Zhirong Liu, Zhongqing Wu +4
Monte Carlo simulations based on a first-principles-derived Hamiltonian are conducted to study the properties of PZT alloys compositionally modulated along the [100] pseudocubic di…