The Faculty of Physics cordially invites you to an ISQI, given by Prof. Maria Pugaczowa-Michalska from the Institute of Molecular Physics of the Polish Academy of Sciences on 'Stability and electronic properties of Zr2CoZ (Z=Al, Ga, In, Si) in cubic and low-symmetry phases. A Density Functional Theory study.'
The event will be held on November 30th 2023 at 3 p.m.
Abstract
New zirconium-based materials are currently sought for use in biomedical spintronic-related applications involved in corrosive/active environments. 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 is 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.