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cond-mat.mtrl-sci2025
T-MSD: An improved method for ionic diffusion coefficient calculation from molecular dynamics
Yuxiang Gao, Xiaodong Cao, Zhicheng Zhong
Ionic conductivity is a critical property of solid ionic conductors, directly influencing the performance of energy storage devices such as batteries. However, accurately calculati…
cond-mat.mtrl-sci2025★ 5 cited
Interlayer Hopping between Surface Mott Insulator and Bulk Band Insulator in layered 1T-TaS_{2}
Zijian Lin, Jie Li, Xiaodong Cao +7
In condensed matter physics, various mechanisms give rise to distinct insulating phases. The competition and interplay between these phases remain elusive, even for the seemingly m…