3 papers
cond-mat.mtrl-sci2026
Local lattice dynamics of hcp zinc from EXAFS and machine-learning interatomic potentials
Vitalijs Dimitrijevs, Pjotrs Žguns, Inga Pudza +2
The lattice dynamics of hexagonal close-packed (hcp) zinc, a prototypical anisotropic metal, is studied using temperature-dependent Zn K-edge extended X-ray absorption fine structu…
cond-mat.mtrl-sci2026
Hydrogen in Brownmillerite Perovskites: First-Principles Insights into Energetics and Induced Electronic-Magnetic Changes
Vladislav Korostelev, Pjotrs Žguns, Konstantin Klyukin
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules fo…
cond-mat.mtrl-sci2025
Benchmarking CHGNet Universal Machine Learning Interatomic Potential Against DFT and EXAFS: Case of Layered WS2 and MoS2
Pjotrs Žguns, Inga Pudza, Alexei Kuzmin
Universal machine learning interatomic potentials (uMLIPs) deliver near ab initio accuracy in energy and force calculations at low computational cost, making them invaluable for ma…