2 papers
cond-mat.mtrl-sci2026
A wrong ground-state structure of HfO predicted by machine-learning interatomic potentials based on the PBE functional
Shuqi Tang, Jinchen Wei, Kang Wang +4
Machine-learning interatomic potentials (MLIPs) have become powerful tools for material simulations. Many MLIPs are trained based on density functional theory (DFT) datasets genera…
cond-mat.mes-hall2025
Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons
Yuncheng Mao, Ju Zhou, Myrta Grüning +1
We investigate the shift current in two-dimensional (2D) Janus transition-metal dichalcogenides (TMDs). The shift current is evaluated using a real-time approach, where the couplin…