Structural, electronic, elastic and thermodynamical properties of BaxSr1−xLiH3

In this paper, we aim to study the structural, electronic, elastic and thermodynamical properties of BaxSr1−xLiH3 using ab initio calculations within the generalized gradient approximation and local density approximation. In particular, the lattice constant, bulk modulus, second-order elastic constants (Cij) and electronic band structures are calculated and compared with the available experimental and other theoretical values. In addition, we have also predicted the variation of Young's modulus (E), Poisson's ratio (v), anisotropy factor (A), sound velocities, Debye temperature (θD) and melting temperature (Tm) as a function of the Ba concentration (x).