4 citations · 9 across the 5 of their papers we have counts for
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 VeÅtát +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, VojtÄch 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…
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}}…
Revealing interstitial energetics in Ti-23Nb-0.7Ta-2Zr gum metal base alloy via universal machine learning interatomic potentials
Miroslav Lebeda, Jan Drahokoupil, Veronika MazáÄová +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 VlÄák +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…