2 papers
cond-mat.mtrl-sci2025
Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii prediction
Shanzhong Xie, Kan-Hao Xue, Zijian Zhou +1
Shell DFT-1/2 is a fast band gap rectification method that is versatile for semiconductor supercell and superlattice calculations, which involves two cutoff radii that have to be o…
cond-mat.mtrl-sci2025
High-efficiency computational methodologies for electronic properties and structural characterization of Ge-Sb-Te based phase change materials
Shanzhong Xie, Kan-Hao Xue, Shaojie Yuan +5
Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method…