8 papers
Minimizing propagated density errors of atomic core-electron for simultaneously accurate bandgaps and lattice constants in closed-shell Copper semiconductors
Kuiyu Ye, Haitao Liu, Yuanchang Li +1
Density functional theory struggles to accurately determine electron density of atoms, whose error is inevitably encoded into the pseudopotential and propagated into solid-state ca…
Atomic short-range order control of GeSn as a new degree of freedom for band engineering
Shang Liu, Yunfan Liang, Nirosh M. Eldose +18
Chemical short-range order (SRO) refers to preference or avoidance between neighboring atomic species, which significantly impacts the properties of advanced alloys. However, quant…
Multicolor groups for molecules and solids
Hai-Yang Ma, Shihao Zhang, Hu Xu +2
The local magnetic moments of atoms in a molecule or solid can be designated by different colors. Magnetic groups, or 2-color groups, or black-and-white groups have been applied in…
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…
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…
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…