First-Principles Study of a Ferro-to-Antiferromagnetic Transition in the Gd(Fe, Ni)Si Intermetallics

被引：0
作者：
Mukhachev, Roman D. [1 ]
Lukoyanov, Alexey V. [1 ,2 ]
机构：
[1] Russian Acad Sci, MN Mikheev Inst Met Phys, Ural Branch, Ekaterinburg 620108, Russia
[2] Ural Fed Univ, Inst Phys & Technol, Ekaterinburg 620002, Russia
来源：
IEEE TRANSACTIONS ON MAGNETICS | 2024年 / 60卷 / 09期
关键词：
Nickel; Silicon; Compounds; Metals; Intermetallic; Fermi level; Gadolinium; DFT; electron correlations; electronic structure; intermetallics; magnetic transition;
D O I：
10.1109/TMAG.2024.3407681
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
In this work, theoretical calculations for GdFe1-xNixSi with x =0.4, 0.5, and 0.75 have been done in order to investigate the ferro-to-antiferromagnetic (AFM) transition proposed for this series from both experimental and theoretical results for x =0-0.3 and the larger values of x. The magnetic properties were calculated within the DFT + U method. For the nickel-doped compounds GdFe1-xNixSi with x =0.4, 0.5, and 0.75, the AFM ordering was found that confirms the presence of the ferro-to-AFM transition using our first-principles calculations for the Ni concentration x >0.25 in agreement with the results obtained earlier.
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