High structural stability, reduced lattice-thermal conductivity, and elevated energy harvesting efficiency in a Lu₂CoCrO₆.

ABSTRACT: Double perovskite oxides have been emerged as promising candidates for the fast evolving technical frontier, playing a key role in the development of efficient energy conversion devices to address global energy challenges. Therefore, we theoretically examined the structural stabilities, thermoelectric, electronic, and magnetic aspects of the ordered Lu₂CoCrO₆ structure. The calculated negative formation enthalpy (-4.2 eV per atom), lack of imaginary modes in the phonon curves, and elastic constants that meet the Born conditions, confirms the thermodynamical, dynamical, and mechanical stability of the system, respectively. The material is classified as ductile by Pugh's ratio and Poisson's ratio (ν = 0.308 > 0.26). ratio (0.438), along with a ν value, whi

SUBMITTER: Shahzadi S 

PROVIDER: S-EPMC12642989 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature