Stability and electronic properties of Zr2CoZ (Z=Al, Ga, In, Si) in cubic and low-symmetry phases. A Density Functional Theory study
Dr hab. Maria Pugaczowa-Michalska, Institute of Molecular Physics of the Polish Academy of Sciences

Date, Time
30.11, 15:00 - 16:00

New zirconium-based materials are currently sought for use in biomedical spintronic related applications involved in corrosive/active environment. The previous results of Density Functional Theory (DFT) calculations of the electronic structure of Zr₂-based full Heusler compounds have attracted interest due to their promising half-metallic properties in inverse Heusler structure (the Hg₂CuTi-type). The cubic structure Cu₂MnAl-type not often considered in the Zr₂-based Heusler compounds. However, ab initio studies for Zr₂YAl where Y = Cr, Mn, Fe, Co, Ni show that this type of cubic structure (the Cu₂MnAl) has a much lower total energy than the inverse one.

With Density Functional Theory methods (the full potential local orbital (FPLO) minimum basis method and the Vienna ab-initio simulation package (VASP)), I will present studies of the structural and electronic properties of Zr₂CoZ (Z=Al, Ga, In, Si) group [1,2]. I will focus on the enthalpy of formation, conditions of mechanical stability, and the possibility of low‑symmetry phases in this group of compounds. The possibility of reducing the symmetry in the studied systems will be discussed in terms of their electronic band structure.

 

[1] M. Pugaczowa-Michalska, Z. Śniadecki, Cryst. Growth Des., 2021, 21, 2222–2232.

[2] M. Pugaczowa-Michalska, J.Magn.Magn.Mater., 2023, 587, 171319-1-8.