Among the RE-free magnets, the metastable tetragonal α''-Fe16N2 phase of iron nitrides have attracted considerable experimental and theoretical attentions due to low cost of Fe and high magnetization in α''-Fe16N2 thin films.
Materials synthesis under far-from equilibrium conditions has become an important route for materials design and discovery which can drive systems toward metastable configurations which could possess otherwise unattainable functionality. Thr
PARSEC is a computer code that solves the Kohn-Sham equations by expressing electron wave-functions directly in real space, without the use of explicit basis sets. It uses norm-conserving pseudopotentials (Troullier-Martins and other varieties).
Structures, magnetic moments and also magnetocrystalline anisotropy energies of binary and ternary M3C (M = Fe and/or Co) materials are systematically investigated using a combination of adaptive genetic algorithm crystal structure pred
