Experimental and theoretical investigation of FeCrVAl and related compounds
Experimental and theoretical investigation of FeCrVAl and related compounds
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FeCrVAl 及相关化合物的实验和理论研究
DOI：
10.1088/1402-4896/aca446
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发表时间：
2022
期刊：
影响因子：
2.9
通讯作者：
Kharel, Parashu
中科院分区：
文献类型：
--
作者：
Lukashev, Pavel V;Stuelke, Lukas;Pottebaum, Zach;Moua, Young;Baker, Gavin;Wysong, Jax;Flesche, Matthew;Valloppilly, Shah;Shand, Paul M;Kharel, Parashu
我们进行了理论和实验相结合的研究FeCrVAl，Mn和Co掺杂对其结构，磁性和电子能带特性的影响。我们的第一性原理计算表明，FeCrVAl，FeCr 0.5 Mn 0.5瓦尔，和FeCr 0.5 Co 0.5瓦尔表现出近乎完美的自旋极化，这可能会进一步增强机械应变。同时，FeCrV 0.5 Mn 0.5 Al和FeCrV 0.5 Co 0.5 Al表现出相对小的自旋极化值，使得它们对于实际应用不太有吸引力。采用电弧熔炼和高真空退火的方法，合成了FeCrVAl、瓦尔和瓦尔三种具有高自旋极化的化合物。所有样品的室温X射线衍射图均符合完全的B2型无序，并含有少量的FeO2第二相。所有样品在室温下都表现出非常小的饱和磁化强度。FeCrVAl和瓦尔的热磁曲线M（T）与顺磁性材料的相似，而瓦尔的热磁曲线M（T）在居里温度为135K时表现为亚铁磁行为。我们的研究结果可能会对研究Heusler化合物的自旋电子应用的研究人员感兴趣。
We have carried out a combined theoretical and experimental investigation of FeCrVAl, and the effect of Mn and Co doping on its structural, magnetic, and electronic band properties. Our first principles calculations indicate that FeCrVAl, FeCr 0.5 Mn 0.5 VAl, and FeCr 0.5 Co 0.5 VAl exhibit nearly perfect spin polarization, which may be further enhanced by mechanical strain. At the same time, FeCrV 0.5 Mn 0.5 Al and FeCrV 0.5 Co 0.5 Al exhibit a relatively small value of spin polarization, making them less attractive for practical applications. Using arc melting and high vacuum annealing, we synthesized three compounds FeCrVAl, FeCr 0.5 Mn 0.5 VAl, and FeCr 0.5 Co 0.5 VAl, which are predicted to exhibit high spin polarization. The room temperature x-ray diffraction patterns of all samples are fitted with full B2 type disorder with a small amount of FeO 2 secondary phase. All samples show very small saturation magnetizations at room temperature. The thermomagnetic curves M (T) of FeCrVAl and FeCr 0.5 Co 0.5 VAl are similar to that of a paramagnetic material, whereas that of FeCr 0.5 Mn 0.5 VAl indicates ferrimagnetic behavior with the Curie temperature of 135 K. Our findings may be of interest for researchers working on Heusler compounds for spin-based electronic applications.