In this paper, we present an ab initio study, based on the density functional theory (DFT) approach and GGA-PBE approximation, of the structural, electronic and magnetic properties of new quaternary Heusler compounds LiX′NO (X′=Ba, Ca and Sr). We searched the structural stability of these quaternary Heusler among three different atomic arrangements (type-1, type-2 and type-3) by calculating of the cohesive energy, elastic constant and phonon dispersion. We found that the type-2 structure is the most stable structure in the ferromagnetic phase. The results of the magnetic and electronic properties show that the LiX′NO quaternary compound exhibits a half-metallic character with 100% spin polarization at the Fermi level and obey the Slater Pauling rule. It is also divulged that half-metallicity comes mainly from N and O atoms. These theoretical results make these new quaternary alloys as very promising materials for spintronic device.

中文翻译：

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新型半金属铁磁四元 Heusler 化合物 LiX′NO (X′=Ba, Ca 和 Sr) 的研究

在本文中，我们提出了一个从头算基于密度泛函理论 (DFT) 方法和 GGA-PBE 近似，研究新型四元 Heusler 化合物 LiX 的结构、电子和磁性特性'不 （X'=巴，钙和锶）。我们通过计算内聚能、弹性常数和声子色散，研究了这些四元 Heusler 在三种不同原子排列（1 型、2 型和 3 型）中的结构稳定性。我们发现2型结构是铁磁相中最稳定的结构。磁性和电子性质的结果表明，LiX'NO四元化合物在费米能级表现出100%自旋极化的半金属特性，并遵守斯莱特鲍林规则。还透露半金属性主要来自N和O原子。这些理论结果使这些新的四元合金成为非常有前景的自旋电子器件材料。