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Effect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory alloys

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00543903" target="_blank" >RIV/68378271:_____/21:00543903 - isvavai.cz</a>

  • Alternative codes found

    RIV/61388998:_____/21:00543903 RIV/00216305:26210/21:PU142398 RIV/00216208:11320/21:10434378

  • Result on the web

    <a href="https://www.sciencedirect.com/science/article/pii/S0264127521004706" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0264127521004706</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.matdes.2021.109917" target="_blank" >10.1016/j.matdes.2021.109917</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Effect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory alloys

  • Original language description

    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.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2021

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Materials and Design

  • ISSN

    0264-1275

  • e-ISSN

    1873-4197

  • Volume of the periodical

    209

  • Issue of the periodical within the volume

    November

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    10

  • Pages from-to

    109917

  • UT code for WoS article

    000697472400001

  • EID of the result in the Scopus database

    2-s2.0-85108964394