An ab initio theory has been applied to investigate the electronic, elastic, magnetic, and half-metallic behaviors of the newly designed quaternary Heusler compounds BaNYO (Y = K, Rb, and Cs) without 3d transition metal elements. However, elastic properties show that our compounds are ductile and anisotropic. The calculated results show that our compounds are half-metallic with an integer magnetic moment of 2.00μ_B at the equilibrium lattice parameter, with 100% spin polarization around the Fermi level, which follows the famous Slater–Pauling rule, M_tot = 16 − Z_t, M_tot, is the total magnetic moment and Z_t is the total number of valence electrons. Based on its equilibrium and strained lattice constants, the magnetic and half-metallic behaviors of this compound have been discussed in detail. Large half-metallic gaps of BaNYO (Y = K, Rb, and Cs) compounds of 0.95, 0.90, and 0.85 eV, respectively, have been found in our work, which is nearly larger than any previous study. Furthermore, the calculated negative formation energy and cohesive energy indicate that these two alloys have good chemical stability. This theoretical investigation provides further insight into the application of BaNYO compounds as spintronic materials.

中文翻译：

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d 0季氏Heusler合金BaNYO（Y = K，Rb和Cs）的磁性和半金属性能的从头算研究

从头算理论已被用于研究新设计的不含3 d过渡金属元素的四元Heusler化合物BaNYO（Y = K，Rb和Cs）的电子，弹性，磁性和半金属行为。但是，弹性性能表明我们的化合物具有延展性和各向异性。所计算出的结果表明，我们的化合物是半金属与2.00μ的整数磁矩_乙在平衡晶格参数，与周围的费米能级，随后的著名斯莱特-鲍林规则，100％的自旋极化中号_TOT = 16 - Z _t，M _tot，是总磁矩，Z _t是价电子的总数。基于其平衡和应变晶格常数，已对该化合物的磁性和半金属行为进行了详细讨论。我们的工作中发现BaNYO化合物（Y = K，Rb和Cs）的大半金属间隙分别为0.95、0.90和0.85 eV，这几乎比以前的任何研究都大。此外，计算得出的负形成能和内聚能表明这两种合金具有良好的化学稳定性。该理论研究为BaNYO化合物作为自旋电子材料的应用提供了进一步的见识。