论文标题
从头开始建模和实验研究DFT和自旋光谱
Ab initio modeling and experimental investigation of Fe$_2$P by DFT and spin spectroscopies
论文作者
论文摘要
Fe $ _2 $ P合金已被确定为在室温和自定义磁静力应用下进行磁性冷藏的有前途的候选者。这项研究的目的是准确表征父元化合物的磁接地状态Fe $ _2 $ P，具有两种光谱技术，即$ $ $ $ SR和NMR，以提供固体基础，以进一步对Fe $ _2 $ p-p型转变金属的合同的实验分析。我们使用在铁磁过渡下方的两种技术进行零应用的现场测量值$ t_c = 220〜 \ mathrm k $。使用第一原理模拟复制和解释实验结果，以验证这种方法，以在技术应用中感兴趣的合金中进行定量估计。
Fe$_2$P alloys have been identified as promising candidates for magnetic refrigeration at room-temperature and for custom magnetostatic applications. The intent of this study is to accurately characterize the magnetic ground state of the parent compound, Fe$_2$P, with two spectroscopic techniques, $μ$SR and NMR, in order to provide solid bases for further experimental analysis of Fe$_2$P-type transition metal based alloys. We perform zero applied field measurements using both techniques below the ferromagnetic transition $T_C=220~\mathrm K$. The experimental results are reproduced and interpreted using first principles simulations validating this approach for quantitative estimates in alloys of interest for technological applications.
