Electron localizations in alloy exhibiting nanotwinning

Sep 11, 2019, 2:25 PM
20m

Speaker

Martin Zelený (Faculty of Mechanical Engineering, Brno University of Technology)

Description

Ni$_{2}$MnGa is a multiferroic ferromagnetic shape memory alloy in which a large spontaneous deformation up to 12% has been observed after application of an external magnetic field [1]. The key to material functionalities is the ferroelastic microstructure of martensite with deep hierarchical twinning up to nanoscale [2]. However, the microscopic origin of the martensitic transformation between the high temperature austenitic and low temperature martensitic phases is not fully understood to date as well as exact origin of nanotwining in martensitic phases. In present work we have used first-principles calculations based on density functional theory (DFT) to simulated magneto-optical (MO) Kerr spectra for different phases of Ni$_{2}$MnGa alloy: austenite, nonmodulated martensite without nanotwinning and nanotwined martensite represented by 4O structure [3]. MO spectra provides a valuable insight into the mutual dependence of the electronic structure and magnetic ordering on the structure of the material.

The work of Himmetoglu et al. [4] suggests that the Hubbard treatment of the on-site Coulomb interaction of d-electrons localized on Mn sites (DFT+U) is required to achieve properly the electronic structure of Ni2MnGa alloy. A comparison of the calculated and measured spectra allowed us to estimate the proper value of Coulomb interaction parameter U, which we found significantly smaller than the value proposed in previous works [4,5]. Using the new parameter U, we obtain a better quantitative agreement with experiment at least in case of elastic constants and lattice parameters in Ni$_{2}$MnGa. Comparison of the newly calculated densities of states covering the electron localization then provides a better insight into the origins of martensitic transformation and nanotwinning.

[1] M. Acet, Ll. Mañosa, A. Planes, Handb. Magn. Mater. 19, 231 (2011).
[2] S. Kaufmann et al., New J. of Phys. 13, 053029 (2011).
[3] M. Zelený, L. Straka, A. Sozinov, O. Heczko, Phys. Rev. B 94, 224108 (2016).
[4] B. Himmetoglu, V. M. Katukuri, M. Cococcioni, J. Phys. Condens. Matter. 24, 185501 (2012).
[5] T. Koubský et al., Acta Phys. Pol A 134, 804 (2018).

Topic 2. Multiferroics and ferroelectrics

Primary author

Martin Zelený (Faculty of Mechanical Engineering, Brno University of Technology)

Co-authors

Dr Jan Zemen (Faculty of Electrical Engineering, Czech Technical University in Prague) Dr Martin Veis (Faculty of Mathematics and Physics, Charles University) Mr Daniel Král (Faculty of Mathematics and Physics, Charles University) Dr Ladislav Straka (Institute of Physics, Academy of Sciences of the Czech Republic) Dr Oleg Heczko (Institute of Physics, Academy of Sciences of the Czech Republic)

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