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Ab initiomodeling and experimental investigation ofFe2Pby DFT and spin spectroscopies
Physical Review Materials ( IF 3.4 ) Pub Date : 2021-04-26 , DOI: 10.1103/physrevmaterials.5.044411
Pietro Bonfà , Muhammad Maikudi Isah , Benjamin A. Frandsen , Ethan J. Gibson , Ekkes Brück , Ifeanyi John Onuorah , Roberto De Renzi , Giuseppe Allodi

Fe2P alloys have been identified as promising candidates for magnetic refrigeration at room-temperature and for custom magnetostatic applications. The intent of this study is to accurately characterize the magnetic ground state of the parent compound, Fe2P, with two spectroscopic techniques, μSR and NMR, in order to provide solid bases for further experimental analysis of Fe2P-type transition metal based alloys. We perform zero applied field measurements using both techniques below the ferromagnetic transition TC=220 K. The experimental results are reproduced and interpreted using first principles simulations, validating this approach for quantitative estimates in alloys of interest for technological applications.

中文翻译:

Fe2Pby DFT和自旋光谱的从头计算和实验研究

2个P合金已被确定为在室温下进行磁性制冷和定制静磁应用的有前途的候选材料。这项研究的目的是准确表征母体化合物的磁性基态,2个P,采用两种光谱技术, μSR 和NMR,以便为进一步的实验分析提供固体基础 2个P型过渡金属基合金。我们在铁磁跃迁以下使用两种技术执行零外加磁场测量ŤC=220 K.实验结果通过第一原理模拟进行再现和解释,从而验证了此方法可用于技术应用中感兴趣的合金的定量估算。
更新日期:2021-04-26
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