2 papers
cond-mat.mtrl-sci2025
CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks
Krit Tangsongcharoen, Teerachote Pakornchote, Chayanon Atthapak +6
Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materi…
cond-mat.mtrl-sci2024
Effects of W alloying on the electronic structure, phase stability and thermoelectric power factor in epitaxial CrN thin films
Niraj Kumar Singh, Victor Hjort, Sanath Kumar Honnali +5
CrN-based alloy thin films are of interest as thermoelectric materials for energy harvesting. Ab initio calculations show that dilute alloying of CrN with 3 at.% W substituting Cr,…