NbVTiAl中无序介导的磁化淬灭：理论与实验
Disorder-mediated quenching of magnetization in NbVTiAl: Theory and Experiment
摘要：
本文研究了等原子四元合金NbVTiAl的结构、电学、磁学和输运性质。在X射线衍射（XRD）数据中没有（111）和（200）峰证实了A2型结构。磁化测量表明高居里温度和可忽略的小磁矩（$\sim 10^{-3} μ_B/f.u.$）。这些观察结果表明合金中的亚铁磁性完全补偿。随温度变化的电阻率指示金属性质。从头计算的完全有序的NbVTiAl结构证实了近半金属行为与高自旋极化（$\sim$ 90 \%）和0.8 $μ_B/f.u.$的净磁矩（在完全相反的实验观察）。本文的主要目的之一是解决和解释长期存在的理论预测和实验观察的V基四元Heusler合金的磁化强度之间的差异，一般。为了获得深入的理解，我们模拟了各种无序状态及其对磁性和电子性质的后续影响。如我们的XRD数据所证实的，这种差异归因于系统中存在的A2无序。无序的存在也会导致费米能级上有限态的出现，这会影响系统的自旋极化。
英文摘要：
In this paper, we present the structural, electronic, magnetic and transport properties of a equiatomic quaternary alloy NbVTiAl. The absence of (111) and (200) peaks in X-ray diffraction (XRD) data confirms the A2-type structure. Magnetization measurements indicate a high Curie temperature and a negligibly small magnetic moment ($\sim 10^{-3} μ_B/f.u.$) These observations are indicative of fully compensated ferrimagnetism in the alloy. Temperature-dependent resistivity indicates metallic nature. Ab-initio calculation of fully ordered NbVTiAl structure confirms a nearly half metallic behavior with a high spin polarization ($\sim$ 90 \%) and a net magnetic moment of 0.8 $μ_B/f.u.$ (in complete contrast to the experimental observation). One of the main objective of the present paper is to resolve and explain the long-standing discrepancy between theoretical prediction and experimental observation of magnetization for V-based quaternary Heusler alloys, in general. To gain an in-depth understanding, we modelled various disordered states and its subsequent effect on the magnetic and electronic properties. The discrepancy is attributed to the A2 disorder present in the system, as confirmed by our XRD data. The presence of disorder also causes the emergence of finite states at the Fermi level, which impacts the spin polarization of the system.
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