23 citations · 23 across the 7 of their papers we have counts for
6 papers · 1 filter
Optical selection rules in hexagonal Ge polytypes and their lifting by symmetry perturbation
Martin Keller, Haichen Wang, Friedhelm Bechstedt +2
Hexagonal germanium polytypes have emerged as promising direct-gap semiconductors for silicon-integrated optoelectronics, yet their optical properties remain largely unexplored bey…
High-throughput study of electrical conductivity in ordered metals
Thalis H. B. da Silva, Hai-Chen Wang, Tiago F. T. Cerqueira +3
We present a computational framework that integrates machine learning with high-throughput ab initio calculations to screen over 2.8 million compounds for metallic transport. We id…
AI-Driven Expansion and Application of the Alexandria Database
Théo Cavignac, Jonathan Schmidt, Pierre-Paul De Breuck +9
We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stabili…
Generative AI for Crystal Structures: A Review
Pierre-Paul De Breuck, Hai-Chen Wang, Gian-Marco Rignanese +2
As in many other fields, the rapid rise of generative artificial intelligence is reshaping materials discovery by offering new ways to propose crystal structures and, in some cases…
High-throughput study of kagome compounds in the AV3Sb5 family
Thalis H. B. da Silva, Tiago F. T. Cerqueira, Hai-Chen Wang +1
The kagome lattice has emerged as a fertile ground for exotic quantum phenomena, including superconductivity, charge density waves, and topologically nontrivial states. While AV3Sb…
A non-orthogonal representation of the chemical space
Tiago F. T. Cerqueira, Haichen Wang, Silvana Botti +1
We present a novel approach to generate a fingerprint for crystalline materials that balances efficiency for machine processing and human interpretability, allowing its application…