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Iron nitrides substituted with transition metals: DFT study of promising systems for anomalous Nernst effect
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SYSNO ASEP 0574285 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Iron nitrides substituted with transition metals: DFT study of promising systems for anomalous Nernst effect Author(s) Ahn, Kyo-Hoon (FZU-D) ORCID
Vít, Jakub (FZU-D) ORCID
Pashchenko, Mariia (FZU-D) ORCID
Knížek, Karel (FZU-D) RID, ORCIDNumber of authors 4 Article number 075123 Source Title Physical Review B. - : American Physical Society - ISSN 2469-9950
Roč. 108, č. 7 (2023)Number of pages 8 s. Language eng - English Country US - United States Keywords spin-orbit coupling ; first-principles calculations ; electronic structure ; density functional calculations Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects GF22-10035K GA ČR - Czech Science Foundation (CSF) Research Infrastructure e-INFRA CZ II - 90254 - CESNET, zájmové sdružení právnických osob Method of publishing Limited access Institutional support FZU-D - RVO:68378271 UT WOS 001069245400001 EID SCOPUS 85167945951 DOI 10.1103/PhysRevB.108.075123 Annotation The anomalous Nernst effect is studied by ab initio calculations in substituted iron nitrides with antiperovskite structure Fe3M1N and Fe2M1M2N(M1= 4d or 5d, and M2= 3d transition metals), considering the intrinsic Berry curvature-related mechanism depending only on the band structure. The highest absolute anomalous Nernst conductivity (ANC) 8 A K-1m-1 with a negative sign is calculated for ruthenium substituted ferromagnetic phase Fe3RuN. A similar maximum ANC is determined for ferrimagnetic phase Fe2RuCrN, yet the advantage of this doubly substituted phase is that the high ANC values persist over a wider temperature range. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2024 Electronic address https://doi.org/10.1103/PhysRevB.108.075123
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