Structural, electronic and thermodynamic investigation of Ag<sub>2</sub>GdSi, Ag<sub>2</sub>GdSn and Ag<sub>2</sub>Gd Pb Heusler alloys: First-principles calculations
Mahdjoub Kheireddine Zoubir, Fadila Belkharroubi, Boudia Keltoum, Ibrahim Ameri, Blaha Lamia Farah, Y. Al‐Douri, Ameri Mohammed
Abstract
Abstract The strcutral, electronic and thermodynamic proerties of Ag2GdSi, Ag2GdSn and Ag2GdPb Heusler alloys are investigated using first-principles calculations of density functional theory (DFT) through linearized augmented plane waves (FP-LAPW) implemented within Wien2k software package. Structural, electronic and thermodynamic investigations of Ag2GdSi, Ag2GdSn and Ag2GdPb Heusler alloys are performed. Moreover, details regarding the lattice parameters, bulk modulus and its pressure derivative, band structure and density of states are elaborated upon.
Topics & Concepts
WIEN2kBulk modulusDensity functional theoryMaterials scienceCondensed matter physicsElectronic structureThermodynamicsPlane waveDensity of statesLattice constantElectronic band structureLocal-density approximationChemistryPhysicsComputational chemistryDiffractionQuantum mechanicsHeusler alloys: electronic and magnetic propertiesSurface and Thin Film PhenomenaSemiconductor materials and interfaces