Si trova su / Altri legami
© 2021 American Chemical SocietyWe report a new polymorph of LuRuGe, obtained in indium flux. This phase exhibits the noncentrosymmetric ZrNiAl–type structure with the space group P6¯ 2m as determined by single–crystal X–ray diffraction. This polymorph can convert into another centrosymmetric polymorph (TiNiSi–type structure, space group Pnma) at high temperatures. We performed electrical transport, magnetization, and specific heat measurements on this new phase. It shows metallic behavior with a Hall sign change from negative at 2 K to positive at 125 K. LuRuGe exhibits Pauli paramagnetism as the ground state with no local magnetic moments from either the Ru or Lu site. The Debye temperature Θ = 348 K and electronic coefficient γe = 3.6 mJ K–2 mol–1 are extracted from the low–temperature specific heat data in LuRuGe. We also carried out first–principles density functional theory calculations to map out the electronic band structure and density of states. There are several electronic bands crossing the Fermi level, supporting a multiband scenario consistent with the Hall sign change. The density of states around the Fermi level is mainly from Ru 4d and Ge 4p electrons, indicating a strong hybridization between those atomic orbitals.
