4 papers
Combining Frozen Trajectory Excitation and TACAW for in silico Time-Resolved Vibrational Electron Energy Loss/Gain Spectroscopy
Wojciech Marciniak, Joanna Marciniak, José Ãngel Castellanos-Reyes +1
Seeing that ultrafast (picosecond timescale) vibrational electron energy loss spectroscopy (EELS) should soon be experimentally realizable, we present in silico approach capable of…
DFT calculations of magnetocrystalline anisotropy energy with fixed spin moment
Justyn Snarski-Adamski, Joanna Marciniak, Wojciech Marciniak +2
The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotrop…
Mode-Dependent Phonon Relaxation in fcc Ni: Insights from Molecular Dynamics Simulations with Frozen-Trajectory Excitations
Wojciech Marciniak, Joanna Marciniak, José Ãngel Castellanos-Reyes +1
We present a computational method and apply it to study phonon relaxation in face-centered cubic (fcc) nickel (Ni). The phonons are excited beyond their thermal equilibrium populat…
Giant magnetocrystalline anisotropy energy in Fe--Co alloy under uniaxial compression: first-principles prediction
Wojciech Marciniak, Joanna Marciniak, José Ãngel Castellanos-Reyes +1
Uniaxially strained Fe--Co disordered alloys have emerged as promising candidates for cost-effective rare-earth-free permanent magnets due to their high magnetocrystalline anisotro…