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The structural properties and electronic properties of the intermetallic compound ErPb3 which crystallize in AuCu3 type structure (AB3) are studied by means of first principles total energy calculation using full potential linearized plane wave method (FP-LAPW) within the generalized gradient approximation of Perdew, Burke and Ernzrhof (PBE) and local spin density approximation (LSDA) for the exchange correlation functional and including spin magnetic calculation. The total energy is computed as a function of volume and fitted to the Birch-Murnaghan equation of state. The ground state properties of this compound such as equilibrium lattice parameter (a0), bulk modulus (B), and its pressure derivative (B’) are calculated and compared with the available experimental results. We find good agreement with the other theoretical and experimental results. For the compounds, the values of lattice constants obtained by PBE-GGA overestimates and by LSDA underestimates the available experimental values for the same, which verifies the reliability of the present calculation. The value obtained for the bulk modulus is 50.63 GPa. The analysis of electronic properties is achieved by the calculation of the band structures and the density of states in both the spin up and spin down modes, which show a metallic character of ErPB3 due to zero band gap. The values of calculated density of states are found to be 0.36 eV/states and 11.46 eV/states in spin-up and spin-down mode respectively. The calculated magnetic moment (μm) of ErPb3 is 2.06.

The ground state behavior of rare earth intermetallic compound TmPb3, which crystallize in AuCu3 type structure, has been examined using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. Very few study on structural and electronic properties of TmPb3 compound has been available in the literature, which motivated us to perform the present study. The spin polarized calculations are carried out within the PBE-GGA and LSDA for the exchange correlation (XC) potential. Our calculated ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B’) are in good agreement with the experimental results. The value of bulk modulus of TmPb3 is found to be 44.32 GPa and 55.01GPa by PBE-GGA and LSDA respectively. The electronic band structure (BS) and density of states (DOS) verify the metallic nature of this compound. The calculated density of states at the fermi level is found to be 0.16 states/eV and 19.50 states/eV for spin-up and spin-down modes respectively. The magnetic moment of TmPb3 is found to be 0.95.

An ab-initio investigation on structural, electronic, optical, elastic and thermal properties of CuZr intermetallic compound using full-potential linearized augmented plane wave method in the support of density functional theory at ambient condition have been performed. We have employed the generalized gradient approximation of (PBE) to indulgence the exchange correlation potential by solving Kohn-Sham equations. Total energy of CuZr as a function of the unit cell volume has been calculated using full potential linearized augmented plane wave (FP-LAPW) method in B1, B2 and B3 crystal structure to obtain the ground state properties. The study of different phases regarding their enthalpy vs. pressure variation is also presented. Our calculated structural parameters (a0 = 3.268 Å, B = 119 GPa and B' = 4.95) of CuZr are consistent with both the available experimental (a0 = 3.262 Å) and previously presented theoretical data (a0 = 3.280 Å, B = 121 GPa) for B2-type (CsCl) crystal structure. The results obtained from density of states (DOS) and optical spectra shows that the present compound is metallic. The value of density of states at the Fermi level N (EF) is found to 3.89 states/eV which is determined due to the contribution of ‘d’ like states of Cu and Zr and ‘p’ like states of Zr atom. The second order elastic constants are comparatively studied and an excellent agreement is found with other theoretical data. The trend of calculated elastic constants i.e. C11 - C12 > 0, C11 > 0, C44 > 0, C11 + 2C12 > 0 shows the stability criteria for B2-type (CsCl) crystal structure at ambient pressure. The sound velocities for longitudinal and shear waves, Debye average velocity and Debye temperature have been successfully calculated as a first theoretical prediction.

A theoretical study of structural and electronic properties of NdPd3 intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B′) are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. From energy dispersion curves, it is found that the studied compound is metallic in nature.

The structural, electronic and elastic properties of nonmagnetic LuPd3 compound, which crystallize in AuCu3-type structure, are studied using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within the PBE-sol GGA for the exchange correlation potential. The ground states properties such as lattice parameter (ao), bulk modulus (B) and pressure derivative (B') have been obtained using optimization method. The elastic properties such as Young’s modulus (E), Poisson’s ratio (σ) and anisotropic ratio (A) and thermal are predicted for first time. The ductility of these compounds has been analyzed using Pugh criteria.

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