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cond-mat.mtrl-sci2023
Predicting Psi-BN: computational insights into its mechanical, electronic, and optical characteristics
F. F. Monteiro, K. A. L. Lima, L. A. Ribeiro Junior
Computational materials are pivotal in advancing our understanding of distinct material classes and their properties, offering valuable insights in predicting novel structures and…
cond-mat.mtrl-sci2023
On the Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones
Raphael M. Tromer, Marcelo L. Pereira Junior, Kleuton A. L. Lima +4
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and react…