K. D. Ajayi

Investigation of Structural, Elastic, Thermodynamic Properties and Phonon Dispersion of Heusler Alloys XYSb (X = Li2 and Ru, Y = Na and Ta) Using First Principles Calculations

Abstract This study presents a comprehensive density functional theory examination of Li2NaSb and RuTaSb Heusler alloys, exploring structural, elastic, thermodynamic, and phonon dispersion properties. Quantum ESPRESSO and Thermo_pw calculations reveal optimized lattice constants...