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cond-mat.mtrl-sci2026
PAOFLOW: an automated suite for ab initio electronic, transport, and topological properties of materials
Anooja Jayaraj, Sergio Alvarruiz, Mia Falatko +10
High-throughput first-principles property calculations are often constrained by costly post-processing and dense Brillouin-zone sampling, impeding the creation of large, internally…
cond-mat.mtrl-sci2026
Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr-Hf-Nb Laves phases
M. Díaz-Choque, C. F. Schuch, L. T. F. Eleno
This study utilizes Density Functional Theory (DFT) to investigate the thermodynamic stability, elastic anisotropy, and electronic properties of C14 and C15 Laves phases within the…