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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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