Theoretical investigation in structural, electronic, vibrational, thermophysical, thermoelectric, and elastic properties of L12 Fe3Pd and L12 FePd3 alloys by a DFT approach
Bhavik Thacker, Trilok Akhani, Mitesh B. Solanki, Ratnamala Kharatmol
Topics & Concepts
Condensed matter physicsPhononDensity functional theoryDebye modelBulk modulusBrillouin zoneMaterials scienceDensity of statesLattice constantElectronic band structureFermi levelThermodynamicsThermal expansionElectronic structureThermoelectric effectBand gapAnharmonicityPseudopotentialSeebeck coefficientNegative thermal expansionGrüneisen parameterDirect and indirect band gapsDebyeGround stateDispersion relationLattice (music)ChemistryElastic modulusThermalElementary chargeThermal conductivityStructural stabilityAtmospheric temperature rangeDispersion (optics)Metallurgical and Alloy ProcessesHeusler alloys: electronic and magnetic propertiesIntermetallics and Advanced Alloy Properties