The structural, electronic, and magnetic properties of the Pd
RSb, usually also referred to as
RPdSb, (
La-Lu) semi-Heusler compound series have been systematically investigated using first-principles calculations based on Density Functional Theory (DFT). Our structural optimizations reveal that
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The structural, electronic, and magnetic properties of the Pd
RSb, usually also referred to as
RPdSb, (
La-Lu) semi-Heusler compound series have been systematically investigated using first-principles calculations based on Density Functional Theory (DFT). Our structural optimizations reveal that the cubic
A-type variant is the energetically most favorable and thermodynamically stable ground state across the entire series. The calculated equilibrium lattice constants follow the well-known lanthanide contraction trend, with the exception of the Yb-based compound, which displays an anomalous lattice expansion. Magnetic stability analysis demonstrates that the magnetism is highly localized at the rare-earth (
R) sites and closely follows the progressive filling of the
shell, peaking at
for PdGdSb, while PdLaSb, PdYbSb, and PdLuSb remain non-magnetic. Furthermore, our electronic structure calculations reveal a rich variety of behaviors: PdLaSb and PdLuSb behave as gapless semiconductors, while most of the magnetic compounds exhibit near half-metallic characteristics. Notably, PdCeSb is predicted to be a perfect half-metal with an integer magnetic moment of
. These findings highlight the significant chemical tunability of the PdRSb family, positioning them as promising candidates for future applications in spintronics and magnetoelectronics.
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