2 papers
cond-mat.mtrl-sci2023
Ferroelectric Domain and Switching Dynamics in Curved In2Se3: First Principle and Deep Learning Molecular Dynamics Simulations
Dongyu Bai, Yihan Nie, Jing Shang +5
Complex strain status can exist in 2D materials during their synthesis process, resulting in significant impacts on the physical and chemical properties. Despite their prevalence i…
cond-mat.mtrl-sci2018
First-principle prediction of the existence of C64-graphyne and its nitrogen and boron substitutions
Hui Li, Zihua Xin, Junxian Liu +2
By using of the first-principles calculations based on density functional theory, a novel monolayer planar structure named C64-graphyne is predicted. Tetratomic and hexatomic rings…