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A theoretical study of structural, electronic, elastic and mechanical properties of CePb3 intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within the three different forms of generalized gradient approximation (GGA) and 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. We have calculated three independent second order elastic constants (C11, C12 and C44), which has not been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh's criteria and Cauchy's pressure (C11- C12). The mechanical properties such as Young's modulus, shear modulus, anisotropic ratio, Poison's ratio have been calculated for the first time using the Voigt-Reuss-Hill (VRH) averaging scheme. The average sound velocities (vm), density (p) and Debye temperature (θD) of this compound are also estimated from the elastic constants. [ABSTRACT FROM AUTHOR]

The structural and elastic properties of aluminum based some intermetallics, AlX (X = Mg, Co, Rh, Pd and Ir) have been investigated using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The exchange-correlation term was treated within generalized gradient approximation (GGA). Grounds state properties i.e. lattice constants (a0), bulk modulus (B) and first-order pressure derivative of bulk modulus (B') are presented. Our calculated results for C11, C12 and C44 have been compared with available previous theoretical data. The Young's modulus (G), shear modulus (E), sound wave velocities and Debye temperature are the first theoretical prediction for these compounds. Using Pugh's rule and Cauchy pressure the ductile/brittle character of these compounds are satisfied. [ABSTRACT FROM AUTHOR]

Full -potential linearized augmented plane wave method (FP- LAPW) has been used for the comparative study of electronic structure and elastic properties of CsCl-type LaCd and LaHg intermetallic compounds using generalized gradient approximation (GGA). The density of states at the Fermi Level, N (EF), is found to be 0.06 and 3.03 states/eV for LaCd and LaHg respectively. We report elastic constants for these compounds for the first time. The ductility/brittleness of these compounds has been analyzed using Pugh rule and Cauchy's pressure. [ABSTRACT FROM AUTHOR]

The structural, electronic and elastic properties of nonmagnetic RPd3 (R = Lu and Sc) compounds, 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-GGA and WCGGA for the exchange correlation 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. We first time predict the elastic constants for these compounds using different approximations of GGA. These RPd3 compounds are found to be ductile in nature in accordance with Pugh's criteria. The computed electronic band structures and density of states show metallic character of these compounds. [ABSTRACT FROM AUTHOR]

The electronic properties and heavy fermions behavior for CeCu3Al2 compound has been studied theoretically using FP-LAPW approach. The empirical value of electron phonon coupling constant (λ) has also been calculated from band structure and density of states of CeCu3Al2 alloy. The value of λ is observed as 47 and 200 for majority and minority spin channels respectively at T→0. According to 'Strong Coupled theory' we predict a higher superconducting transition temperature (Tc) for this alloy. It is noted that the electron-phonon coupling constant depends primarily on the phonon frequencies rather than on the electronic properties. [ABSTRACT FROM AUTHOR]

We present the electronic and magnetic properties of RECu3Al2 (RE = Sm, Gd and Tb) intermetallic compounds using the first principles density functional theory (DFT) within both generalized gradient approximation (GGA) and local spin density approximation (LSDA). The variation in the metallic and magnetic properties in these compounds is due to 'f' states of RE elements. To the best of our knowledge, this is the first quantitative theoretical prediction of the structural parameter like lattice constant (a0 and c0), bulk modulus (B) and pressure derivative of bulk modulus (B′), specific heat (γ) and total magnetic moment for these intermetallic compounds. [ABSTRACT FROM AUTHOR]

The electronic properties and heavy fermions behavior for CeCu3Al2 compound has been studied theoretically using FP-LAPW approach. The empirical value of electron phonon coupling constant (λ) has also been calculated from band structure and density of states of CeCu3Al2 alloy. The value of λ is observed as 47 and 200 for majority and minority spin channels respectively at T→0. According to 'Strong Coupled theory' we predict a higher superconducting transition temperature (Tc) for this alloy. It is noted that the electron-phonon coupling constant depends primarily on the phonon frequencies rather than on the electronic properties. [ABSTRACT FROM AUTHOR]

A theoretical study on structural, electronic, magnetic and thermal properties of actinide monocarbides AnCs (An= Np and Cm), which crystallize in NaCl-type structure, has been performed using self consistent tight binding linear muffin tin orbital (TB-LMTO) method at ambient as well as at high pressure. Both non-spin and spin polarized calculations have been performed to check the magnetic stability. We observe that both the compounds are metallic in nature and ferro-magnetically stable at ambient pressure. The calculated ground state properties such as lattice constants and bulk modulus are compared with the available results. The Debye temperature is also estimated for the first time. [ABSTRACT FROM AUTHOR]