The structural, electronic and thermodynamic properties of LaRuX (X = Si, Ge) compounds

Abstract

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.