The structural, electronic and thermodynamic properties of LaRuX (X = Si, Ge) compounds are investigated using density functional theory by the Wien2k code. Using the first-principles procedure, the Hubbard parameter of La 5d electrons and Ru 4d electrons of LaRuX (X = Si, Ge) compounds is calculated. In these calculations, the exchange–correlation potential is calculated using the generalized gradient approximation (GGA) and generalized gradient approximation plus Hubbard parameter (GGA + U). The calculated results indicate that LaRuX (X = Si, Ge) compounds are stable in the nonmagnetic phase. The electron density of states and band structure of LaRuX (X = Si, Ge) compounds within GGA and GGA + U approaches in the presence of spin orbit coupling are calculated. The obtained results of the electronic band structure show that LaRuX (X = Si, Ge) compounds have metallic behavior. Furthermore, thermodynamic properties of LaRuX (X = Si, Ge) compounds using the quasi-harmonic Debye model within GGA and GGA + U approaches are investigated.

通过Wien2k编码，使用密度泛函理论研究了LaRuX（X = Si，Ge）化合物的结构，电子和热力学性质。使用第一原理过程，La 5 d电子和Ru 4 d的Hubbard参数计算出LaRuX（X = Si，Ge）化合物的电子。在这些计算中，使用广义梯度逼近（GGA）和广义梯度逼近加Hubbard参数（GGA + U）计算交换相关势。计算结果表明，LaRuX（X = Si，Ge）化合物在非磁性相中稳定。计算了在自旋轨道耦合存在的情况下，GGA和GGA + U途径内LaRuX（X = Si，Ge）化合物的电子态密度和能带结构。电子能带结构的结果表明，LaRuX（X = Si，Ge）化合物具有金属行为。此外，在GGA和GGA + U方法中，使用准谐波Debye模型研究了LaRuX（X = Si，Ge）化合物的热力学性质。