Number of the records: 1
Localization versus delocalization of d-states within the Ni.sub.2./sub.MnGa Heusler alloy
- 1.
SYSNO ASEP 0568623 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve SCOPUS Title Localization versus delocalization of d-states within the Ni2MnGa Heusler alloy Author(s) Janovec, J. (ES)
Zelený, M. (CZ)
Heczko, Oleg (FZU-D) RID, ORCID
Ayuela, A. (ES)Number of authors 4 Article number 20577 Source Title Scientific Reports. - : Nature Publishing Group - ISSN 2045-2322
Roč. 12, č. 1 (2022)Number of pages 10 s. Language eng - English Country DE - Germany Keywords Ni2MnGa ; d-states ; Heusler alloy Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects GA21-06613S GA ČR - Czech Science Foundation (CSF) Method of publishing Open access Institutional support FZU-D - RVO:68378271 EID SCOPUS 85142914736 DOI https://doi.org/10.1038/s41598-022-23575-1 Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2023 Electronic address https://hdl.handle.net/11104/0340463
Number of the records: 1