14 papers
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…
Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber ZnP: Regulating -type Conductivity through Growth and Annealing Conditions
Nico Kawashima, Silvana Botti
This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide ZnP using \emph{ab initio} density functional theory com…
Cathodoluminescence Analysis of Defects and Grain Boundaries in Zn3P2 Thin Films Grown on Graphene by MOVPE and MBE
Thomas Hagger, Mohammadreza Hassanzadeh, Aidas Urbonavicius +12
Zn3P2 is a promising earth-abundant absorber for thin-film photovoltaics, yet its development is hindered by the lack of lattice-matched substrates, its incompatible thermal expans…
Functional and Density-Driven Errors in Density Functional Theory: Quantum Monte Carlo Benchmarks for Solids
Ayoub Aouina, Nicolas Tancogne-Dejean, Silvana Botti
We introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo…
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…
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…