We have investigated the structural, electronic, magnetic, elastic and thermoelectric properties of the sp-based half-Heusler LiBaX (X = Si and Ge) alloys using the full-potential linearized augmented plane wave method of density functional theory. Two approaches are employed to approximate the correlation-exchange potential, namely the generalized-gradient approximation and the modified Becke–Johnson. Both compounds free of transition metals are ferromagnetic, half metallic with a large spin-flip gaps which are appropriate for Spintronic applications. Their half-metallicity is preserved under large lattice constant and pressure change which make them promising candidates for spintronic devices. The transport properties reveal high figure of merit values making these compounds great thermoelectric candidates. Moreover, the studied half-Heuslers are mechanically stable and both of them exhibit negative formation energy and cohesion which indicate the possibility of synthesizing and stabilizing these cheap and available materials. Up to date, no experimental or theoretical studies have been carried out regarding LiBaSi, while for LiBaGe, thermoelectric properties have not been investigated yet.

我们使用密度泛函理论的全势线性化增强平面波方法研究了基于sp的半霍斯勒LiBaX（X = Si和Ge）合金的结构，电子，磁性，弹性和热电性能。可以采用两种方法来近似相关交换势，即广义梯度近似和改进的Becke-Johnson。两种不含过渡金属的化合物都是铁磁性的半金属，具有较大的自旋翻转间隙，适用于自旋电子应用。它们的半金属性在较大的晶格常数和压力变化下得以保留，这使其成为自旋电子器件的有希望的候选者。传输性能显示出优异的品质因数，使这些化合物成为热电候选物。而且，所研究的半霍斯勒管在机械上是稳定的，并且两者都显示出负的形成能和内聚力，这表明合成和稳定这些廉价且可用的材料的可能性。迄今为止，尚未进行关于LiBaSi的实验或理论研究，而对于LiBaGe，尚未研究热电性质。