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Effect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory alloys
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SYSNO ASEP 0543903 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Effect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory alloys Author(s) Zelený, M. (CZ)
Sedlák, Petr (UT-L) RID, ORCID
Heczko, Oleg (FZU-D) RID, ORCID
Seiner, Hanuš (UT-L) RID, ORCID
Veřtát, Petr (FZU-D) RID, ORCID
Obata, M. (JP)
Kotani, T. (JP)
Oda, T. (JP)
Straka, Ladislav (FZU-D) ORCIDNumber of authors 9 Article number 109917 Source Title Materials and Design. - : Elsevier - ISSN 0264-1275
Roč. 209, November (2021)Number of pages 10 s. Publication form Print - P Language eng - English Country GB - United Kingdom Keywords martensitic transformation ; magnetic shape memory alloys ; phase stability ; electron localization ; Ab initio calculations ; exchange-correlation energy Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) Subject RIV - cooperation Institute of Physics - Solid Matter Physics ; Magnetism R&D Projects GA21-06613S GA ČR - Czech Science Foundation (CSF) LM2018096 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Open access Institutional support UT-L - RVO:61388998 ; FZU-D - RVO:68378271 UT WOS 000697472400001 EID SCOPUS 85108964394 DOI https://doi.org/10.1016/j.matdes.2021.109917 Annotation The precise determination of the stability of different martensitic phases is an essential task in the successful design of (magnetic) shape memory alloys. We evaluate the effect of electron delocalization correction on the predictive power of density functional theory for Ni-Mn-Ga, the prototype magnetic shape memory compound. Using the corrected Hubbard-model-based generalized gradient approximation (GGA+U), we varied the Coulomb repulsion parameter U from 0 eV to 3 eV to reveal the evolution of predicted material parameters. The increasing localization on Mn sites results in the increasing stabilization of 10M modulated structure in stoichiometric Ni2MnGa in agreement with experiment whereas uncorrected GGA and meta-GGA functional provide the lowest energy for 4O modulated structure and non-modulated structure, respectively. GGA+U calculations indicate that 10M structure is more stable than other martensitic structures for U > 1.2 eV. The key features of density of states (DOS) responsible for the stabilization or destabilization of particular martensitic phases calculated with GGA+U are found also in DOS calculated with advanced quasi-particle self-consistent GW (QSGW) method. It supports the physical background of Hubbard correction. Moreover, the calculations with U = 1.8 eV provide the best agreement with experimental data for lattice parameters of stoichiometric and off-stoichiometric alloys. Workplace Institute of Thermomechanics Contact Marie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823 Year of Publishing 2022 Electronic address https://www.sciencedirect.com/science/article/pii/S0264127521004706/pdfft?isDTMRedir=true&download=true
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