The calculations in this report were performed using the pseudo-potential plane wave selfconsistent field package 'Quantum Espresso' under the framework of density functional theory (DFT) . To solve the exchange-correlation energy term, the generalized gradient approximation (GGA) of Perdew et al. (PBE) to the local density approximation was applied and ultra-soft pseudo-potentials of Vanderbilt were used . To ensure accurate results, kpoint optimization tests were performed, and well-converged Monkhorst-Pack k-point mesh 6 x 6 x 4 was applied to maintain an isotropic grid for reciprocal space integration for both the cases during geometrical optimization and a denser mesh 8 x 8 x 6 was used for the static calculations . High kinetic energy cut-off was applied for the calculations (500 and 50 Ry for charge density and wave function, respectively). During geometrical optimization, volume-restricted cell relaxation was performed using the Broyden-Fletcher-Goldforb-Shanno (BFGS) scheme and Methfessel-Paxton (MP) smearing with a degauss value of 0.02 . The density of states (DOS) and the crystal orbital Hamilton population (COHP) calculations were performed with the LOBSTER program . Mulliken and Löwdin charge analysis was performed from the wave functions using LOBSTER . The software used for the structural figures were DIAMOND 3 , and VESTA , and for DOS and COHP plots, wxDragon was employed . The absolute charge spilling was found to be less than ~1% for all the calculations, which ensures the accuracy of the results.