A notable trend across the series is the systematic variation in the magnitude of metal d-orbital contributions at the Fermi level, decreasing from Mn (~12 states/eV) to Mo (~6 states/eV) to Ta (~6 states/eV) to Ir (~4 states/eV), correlating with the increasing d-electron filling and orbital hybridization effects.
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High temperature thermoelectric energy conversion in half metallic Cs<sub>2</sub>MBr<sub>6</sub> double perovskites M=Mn, Mo, Ta, Ir from first principles.
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