Berlin 2012 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 35: Magnetic Heusler Compounds I
MA 35.10: Vortrag
Mittwoch, 28. März 2012, 17:45–18:00, H 0112
Elastic properties and stability of tetragonal Heusler compound — •S. S. Naghavi1, S.-C. Wu1,2, G. H. Fecher1,2, and C. Felser1,2 — 1Institute for Inorganic and Analytical Chemistry, Johannes Gutenberg - University, Mainz — 2Max Planck Institute for Chemical Physics of Solids, Dresden
Cubic-tetragonal phase transition in the Heusler compounds is of particular interest because tetragonally distorted Heusler compounds with a magnetic anisotropy in the perpendicular axis are promising for spin-torque applications. Therefore, theoretical prediction of new tetragonal Heusler compounds is quiet important and also challenging. A different approach to analyze the structural phase transition is to consider the mechanical instability of the stressed lattice, which is a reliable method for a perfect crystal at the zero applied stress. Rather than mechanical instability, determination of elastic constants gives valuable information about the type of bonding, hardness, velocity of sound, Debye temperature, etc. To calculate the elastic constants and related properties highly accurate, one needs an accurate DFT calculator. Therefore, we used FP-LAPW implemented in the Wien2K to calculate the elastic constants of tetragonally distorted structures. This method together with GGA(PPE) exchange-correlation functionals ensure a reliable estimation for electronic structure calculations of Heusler compounds. It is shown that the calculated elastic constants provide a correct estimation for the study of phase transition in the Heusler compounds.