Localization versus delocalization of d-states within the Ni.sub.2./sub.MnGa Heusler alloy

0568623 - FZÚ 2023 RIV DE eng J - Journal Article
Janovec, J. - Zelený, M. - Heczko, Oleg - Ayuela, A.
Localization versus delocalization of d-states within the Ni₂MnGa Heusler alloy.
Scientific Reports. Roč. 12, č. 1 (2022), č. článku 20577. ISSN 2045-2322. E-ISSN 2045-2322
R&D Projects: GA ČR(CZ) GA21-06613S
Institutional support: RVO:68378271
Keywords : Ni₂MnGa * d-states * Heusler alloy
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 4.6, year: 2022
Method of publishing: Open access

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.
Permanent Link: https://hdl.handle.net/11104/0340463