30 citations · 30 across the 11 of their papers we have counts for
11 papers
Hyperspin Altermagnets
Hai-Yang Ma, Yuanchang Li, Hu Xu +2
The behavior of spin quantum in k-space is key to identifying altermagnets (AMs) as the third kind of fundamental collinear magnetism. In contrast, non-collinear magnets,though abu…
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…
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…
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…
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…
Revisiting the Formulation of Charged Defect in Solids
Hanzhi Shang, Zeyu Jiang, Yiyang Sun +2
Defect physics is at the heart of microelectronics. By keeping track of the reference energy in total energy calculations, we explicitly show that the "potential alignment" correct…
Atomic short-range order: a new degree of freedom for band engineering of GeSn semiconductor alloys
Shang Liu, Yunfan Liang, Nirosh M. Eldose +18
Chemical short-range order (SRO) in alloys denotes the statistical preference or avoidance between atomic species on neighboring lattice sites. Here, we highlight SRO as a powerful…
Bond Dipole based Geometric Theory of Band Alignment
Zeyu Jiang, Damien West, Shengbai Zhang
The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However,…
Manipulating single excess electrons in monolayer transition metal dihalide
Min Cai, Yunfan Liang, Zeyu Jiang +8
Polarons are entities of excess electrons dressed with local response of lattices, whose atomic-scale characterization is essential for understanding the many body physics arising…
Splitting of the topologically-protected Dirac cone without breaking time reversal symmetry
L. Seixas, D. West, A. Fazzio +1
Topological insulators (TIs) are a new class of matter characterized by the unique electronic properties of an insulating bulk and metallic boundaries arising from non-trivial bulk…