In this study, we used the FP-LAPW technique based on density functional theory applied in WIEN2k code to examine structural, electronic, elastic, and thermoelectric properties of cubic double perovskite Rb2InBiX6 (X = Cl, Br) compounds. The structural stability was confirmed from tolerance factor, formation energy, phonon dispersion. exchange-correlation potentials LDA, GGA, mBJ, HSE were esti...

Semiempirical interatomic potentials have been developed for Al, a-Ti, and g-TiAl within the embedded atom method ~EAM! formalism by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were performed by the linearized augmented plane wave ~LAPW! method within the density functional theory to obtain the equations of state for a number of crystal stru...

First principles electronic structural calculation of full Heusler alloys Ir2YSi (Y= Sc to Ni) in the L21 (Cu2MnAl) and Xa (Hg2CuTi) structures have been studied using full-potential linearized augmented plane wave method (FP-LAPW) based on density functional theory (DFT). From total energy calculations, it has observed that all these are stable structure than also is found (Y =V Co) ferromagne...

A theoretical study on structural, electronic and elastic properties of cubic ScIn3 intermetallic, which crystallizes in AuCu3 structure, have been investigate during full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. The generalized gradient approximation and local density approximation is used for exchange-correlation (XC) potent...

First-principles calculations of the energy of various crystal structures of Fe, Ni and ordered Fe–Ni compounds with different stoichiometries have been performed by the linearized augmented plane wave (LAPW) method in the generalized gradient approximation. The most stable compounds are L12–Ni3Fe, L10–FeNi, C11f–Ni2Fe and C11f–Fe2Ni. The L12–Ni3Fe compound has the largest negative formation en...

An ab-initio Linear Augmented Plane-Wave (LAPW) calculation of the zonecentered phonon frequencies of SnO has been performed. Eg symmetry has been ascribed to the mode observed at 113 cm in Raman measurements, discarding a previous B1g assignement. The other phonon modes measured by Raman spectroscopy are also well reproduced. A new shell-model has also been developed, that gives good agreement...

The ground-state properties of Fe, Co, and Ni are studied with the linearaugmented-plane-wave (LAPW) method and norm-conserving pseudopotentials. The calculated lattice constant, bulk modulus, and magnetic moment with both the local-spin-density approximation (LSDA) and the generalized gradient approximation (GGA) are in good agreement with those of all-electron calculations, respectively. The ...