Publication detail

Localization versus delocalization of d-states within the Ni2MnGa Heusler alloy

JANOVEC, J. ZELENÝ, M. HECZKO, O. AYUELA, A.

Original Title

Localization versus delocalization of d-states within the Ni2MnGa Heusler alloy

Type

journal article in Web of Science

Language

English

Original Abstract

We present calculations based on density-functional theory with improved exchange-correlation approaches to investigate the electronic structure of Ni2MnGa magnetic shape memory alloy prototype. We study the effects of hybrid functionals as well as a Hubbard-like correction parameter U on the structural, electronic and magnetic properties of the alloy. We show that the previously successful application of U on Mn should be extended by including U on Ni to describe the d localized electrons more accurately and in better agreement with experiments. The bonding interactions within this intermetallic alloy are analysed including the role of non-transition metal. We found that the strongest and most stabilizing bond is formed between the Ga–Ni pairs due to the delocalized s–s and p–s orbital hybridization. Our findings suggest that minimization of the over-delocalization error introduced by standard semi-local exchange-correlation functionals leads to a better description of the Ni2MnGa alloy. Furthermore we propose that the experimental total magnetic moment of Ni–Mn–Ga alloys could be increased after carefully selected heat treatment procedures.

Keywords

magnetic shape memory alloys, exchange correlation energy, Ni2MnGa electron localization

Authors

JANOVEC, J.; ZELENÝ, M.; HECZKO, O.; AYUELA, A.

Released

29. 11. 2022

ISBN

2045-2322

Periodical

Scientific Reports

Year of study

12

Number

1

State

United Kingdom of Great Britain and Northern Ireland

Pages from

20577

Pages to

Pages count

10

URL

https://www.nature.com/articles/s41598-022-23575-1

BibTex

@article{BUT182692,
  author="Jozef {Janovec} and Martin {Zelený} and Oleg {Heczko} and Andrés {Ayuela}",
  title="Localization versus delocalization of d-states within the Ni2MnGa Heusler alloy",
  journal="Scientific Reports",
  year="2022",
  volume="12",
  number="1",
  pages="10",
  doi="10.1038/s41598-022-23575-1",
  issn="2045-2322",
  url="https://www.nature.com/articles/s41598-022-23575-1"
}