First principles characterizations of structural, electronic, and magnetic properties of ga2niru heusler compound
摘要
The thermoelectric power factor (PF) of the Ga2NiRu Full Heusler compound is investigated as a function of energy and temperature, revealing a peak value of ~ 1 × 1012 W/m K2 near the Fermi level (EF). This high PF stems from the interplay between moderate Seebeck coefficients and exceptional electrical conductivity, driven by Ni-3d and Ru-4d states. Symmetric around (EF), the PF demonstrates robustness across a wide energy range (± 0.5 eV), with optimal performance observed between 300 and 600 K. While the compound’s metallic character enhances σ, the high electronic thermal conductivity poses a challenge for achieving higher thermoelectric efficiency. These findings highlight Ga2NiRu’s potential for mid-temperature applications, contingent on strategies to suppress thermal conductivity without compromising electronic transport.