3 papers
cond-mat.mtrl-sci2026
From Symmetry to Stability: Structural and Electronic Transformation in CsKInI
Mohammad Bakhsh, Victor Trinquet, Rogério Almeida Gouvêa +2
CsKInI is a promising lead-free halide double perovskite with a calculated direct band gap of 1.94 eV, ideal for solar cell applications. Our first-principles calculations…
cond-mat.mtrl-sci2025
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
cond-mat.mtrl-sci2025
Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening
Victor Trinquet, Matthew L. Evans, Gian-Marco Rignanese
Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication. How…