First-principles calculations to investigate structural, electronic, mechanical, and optical properties of double half-Heusler alloys YNbPd2Sn2, and YNbPt2Sn2
Research explores electronic, mechanical, and optical properties in double half-Heusler alloys, indicating their potential for multifunctional applications.
Key Points
The main aim is to investigate the structural, electronic, mechanical, and optical properties of YNbPd2Sn2 and YNbPt2Sn2 alloys.
Utilized density functional theory for first-principles calculations.
Assessed structural stability through formation energies and phonon modes.
Calculated mechanical properties including elastic constants and hardness.
Evaluated optical functions and thermal properties across temperature ranges.
Identified indirect bandgaps of 0.56 eV and 1.03 eV for the two alloys respectively.
Confirmed thermodynamic stability and dynamical stability through negative formation energies and absence of imaginary phonons.
Demonstrated good mechanical properties, satisfying Born criteria and showing high ductility.
Noted low lattice thermal conductivity (4.40-4.69 Wm−1 K−1) at 300 K, favorable for heat management.