154 citations · 353 across the 5 of their papers we have counts for
4 papers · 1 filter
Ferroelectric Instability under Screened Coulomb Interactions
Yong Wang, Xiaohui Liu, J. D. Burton +2
We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric…
Time-dependent versus static quantum transport simulations beyond linear response
ChiYung Yam, Xiao Zheng, GuanHua Chen +3
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-depe…
Ferroelectric Dead Layer Driven by a Polar Interface
Y. Wang, M. K. Niranjan, K. Janicka +4
Based on first-principles and model calculations we investigate the effect of polar interfaces on the ferroelectric stability of thin-film ferroelectrics. As a representative model…
Atomistic simulations of self-trapped exciton formation in silicon nanostructures: The transition from quantum dots to nanowires
Y. Wang, R. Q. Zhang, Th. Frauenheim +1
Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with…