3 papers
cond-mat.mtrl-sci2025
Uncovering the Fourier Structure of Wavefunctions in Semiconductors
Yunfan Liang, Damien West, Shengbai Zhang
Symmetry is at the heart of material properties. Symmetry of the Bravais lattice defines the degeneracy of planewaves, upon which atomic symmetry determines interaction potentials…
cond-mat.mtrl-sci2025
Pseudopotentials, an overlooked source and remedy of DFT errors
Kuiyu Ye, Jiale Shen, Haitao Liu +2
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce…
cond-mat.mtrl-sci2025
Semiconductor-compatible topological digital alloys
Yunfan Liang, Damien West, Shunda Chen +3
Recently, GeSn alloys have attracted much interest for direct-gap infrared photonics and as potential topological materials which are compatible with the semiconductor industry. Ho…