Iron nitrides substituted with transition metals: DFT study of promising systems for anomalous Nernst effect

0574285 - FZÚ 2024 RIV US eng J - Journal Article
Ahn, Kyo-Hoon - Vít, Jakub - Pashchenko, Mariia - Knížek, Karel
Iron nitrides substituted with transition metals: DFT study of promising systems for anomalous Nernst effect.
Physical Review B. Roč. 108, č. 7 (2023), č. článku 075123. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GF22-10035K
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:68378271
Keywords : spin-orbit coupling * first-principles calculations * electronic structure * density functional calculations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.108.075123

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.
Permanent Link: https://hdl.handle.net/11104/0344629