2 papers
cond-mat.mtrl-sci2026
Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT
Emily Oliphant, Emmanouil Kioupakis, Wenhao Sun
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their…
cond-mat.mtrl-sci2025
Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption
Yujie Liu, Ishtiaque Ahmed Navid, Zetian Mi +1
Extreme lattice-mismatched III-V nitrides, such as Bi-incorporated GaN, have been realized experimentally thanks to recent advances in epitaxial growth and characterization techniq…