论文标题
MNNBZ（Z = AS，SB）和Fenbz（Z = SN，Pb）半螺旋合金的结构，弹性，电子和磁性
Structural, Elastic, Electronic and Magnetic Properties of MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) Semi-Heusler Alloys
论文作者
论文摘要
通过密度功能理论进行了对新系列半手合金MNNBZ（Z = AS，SB）和Fenbz（Z = SN，PB）的结构，电子，磁和弹性性能的研究。磁相及其合金的结构稳定性被认为是在其中发现铁磁状态稳定的。从状态和带结构计算的密度观察到半金属状态。所有研究化合物发现的总磁矩为1 $μ_b$/f.u。，它遵守具有铁磁行为的半赫斯勒的板条规则。计算出的弹性常数c $ _ {ij} $，凝聚力和形成能证实了这些材料在机械上是稳定的。在这四个系统中，发现MNNBA具有最高的延展性，而其余系统本质上是脆性的。这些属性证实，MNNBAS是Spintronic设备应用的新型候选者之一。
The study of structural, electronic, magnetic, and elastic properties of new series of semi-Heusler alloys MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) has been performed by density functional theory. The magnetic phase and hence the structural stability of the alloys were considered wherein ferromagnetic state is found to stable. The half-metallic states are observed from the density of states and band structure calculations. The total magnetic moments found for all studied compounds are 1 $μ_B$/f.u., which obey Slating-Pauling rule for semi-Heusler with ferromagnetic behavior. The calculated elastic constant C$_{ij}$, cohesive energy, and formation energy confirmed that these materials are mechanically stable. Among the four system, MnNbAs is found to have the highest ductility while the remaining systems are found to be brittle in nature. These properties confirmed that among others, MnNbAs is one of the novel candidate for spintronic devices applications.
