6 papers
Soft and chiral phonons in chiral phase of K3NiO2
Hong Dang Nguyen, Fedir Borodavka, Miroslav Lebeda +6
Raman scattering measurements confirmed the theoretical prediction that the structural phase transition from the achiral tetragonal to the chiral tetragonal phase, which occurs nea…
Rust-accelerated powder X-ray diffraction simulation for high-throughput and machine-learning-driven materials science
Miroslav Lebeda, Jan Drahokoupil, Petr Veřtát +1
High-throughput powder X-ray diffraction (XRD) simulations are a key prerequisite for generating large datasets used in the development of machine-learning models for XRD-based mat…
Interactive Analysis of Static, Dynamic, and Crystalline SDTrimSP Simulations: Application to Nitrogen Ion Implantation into Vanadium
Miroslav Lebeda, Jan Drahokoupil, Vojtěch Smola +1
SDTrimSP is a widely used Monte Carlo simulation code based on the Binary Collision Approximation (BCA) for modeling ion implantation and ion-solid interaction processes. While an…
Revealing interstitial energetics in Ti-23Nb-0.7Ta-2Zr gum metal base alloy via universal machine learning interatomic potentials
Miroslav Lebeda, Jan Drahokoupil, Veronika Mazáčová +1
Understanding the behavior of light interstitial elements in multicomponent alloys remains challenging due to the complexity of local chemical environments and the high computation…
SimplySQS: An Automated and Reproducible Workflow for Special Quasirandom Structure Generation with ATAT
Miroslav Lebeda, Jan Drahokoupil, Petr Vlčák +2
The special quasirandom structure (SQS) method is widely used for modeling disordered materials under periodic boundary conditions, with the ATAT mcsqs module being one of the most…
Lattice Parameters and Bulk Modulus of SrTiMnO Perovskites: A Comparison of Exchange-Correlation Functionals with Experimental Validation
Miroslav Lebeda, Jan Drahokoupil, Stanislav Kamba +4
We assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTiMn$_{\mathit{x}}…