An ab initio investigation of structural, electronic, magnetic and mechanical properties of La2NiGe3

Full-Potential linearized augmented plane wave calculations are performed in order to investigate structural, electronic, magnetic and elastic properties of La2NiGe3 in the low symmetry phase SG (P6−2c). The generalized gradient approximation (GGA) and GGA + U are used to describe the exchange and correlation potential. The obtained cell parameters are in very good agreement with those reported at 2.8 K in the literature. The authors calculations indicate that the material under focus has an antiferromagnetic behavior, which agrees well with experiment. Using the finite difference method, the elastic constants are calculated. All stability conditions are satisfied, indicating that the material of interest is mechanically stable. Based on the calculated elastic constants, the mechanical parameters such as bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio have been obtained. A close examination of elastic anisotropy has shown that the material in question exhibits a pronounced anisotropy.