Research

Crystal Structure and Magnetic Properties of New Fe3Co3X2 (X=Ti, Nb) Intermetallic Compounds

In collaboration the experimental groups of with Prof. David Sellmyer and Prof.

Largest magnetic anisotropy predicted for rare-earth free Fe16-xCoxN2 alloys

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.

Metastable structures of pure and Fe-doped cobalt nitrides for rare-earth free magnets

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

New low-energy structures of Fe3S compound for magnetic applications

We performed adaptive genetic algorithm (AGA) search for low-energy atomic structures of the rare earth free permanent magnet material Fe3S.

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).

Structure and magnetic properties of Fe3C and Fe2CoC

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