First principle study of structural, electronic and thermodynamic behavior of ternary intermetallic compound: CeMgTl

To study the structural, electronic and thermodynamic behavior of CeMgTl, full-potential linear augmented plane wave plus local orbital (FP-LAPW + lo) method has been used. The lattice parameters (a0, c0), bulk modulus (B0) and its first order pressure derivative (B0′) have been calculated for CeMgTl. Band structure and density of states histograms depicts that “5d” orbital electrons of Tl have dominant character in the electronic contribution to CeMgTl. Impact of the temperature and pressure on unit cell volume, bulk modulus, Debye temperature, Grüneisen parameter, specific heat and thermal expansion coefficient (α) have been studied in wide temperature range (0–300 K) and pressure range (0–15 GPa).