<i>Ab Initio</i> Investigation of the Physical Properties of Pb-Rich Compounds Pb<sub>2</sub> <i>X</i> (<i>X</i> = Rh, Pd, and Au)

Abutailkh M., Bagci S., Uzunok H. Y., Tutuncu H. M., BALCI E.

INORGANIC CHEMISTRY, cilt.64, sa.22, ss.10957-10971, 2025 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 64 Sayı: 22
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1021/acs.inorgchem.5c01074
  • Dergi Adı: INORGANIC CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aquatic Science & Fisheries Abstracts (ASFA), Art Source, Chemical Abstracts Core, Chimica, Compendex, EMBASE, DIALNET, Nature Index
  • Sayfa Sayıları: ss.10957-10971
  • Gazi Üniversitesi Adresli: Evet

Özet

In this study, detailed physical properties including electronic, elastic, mechanical, phonon, and electron-phonon interaction properties of three Pb-rich compounds Pb2 X (X = Rh, Pd, and Au) have been researched by performing scalar relativistic and full relativistic ab initio pseudopotential calculations based on density functional theory with its generalized gradient approximation. A comparison of scalar relativistic and full relativistic results reveals that the existence of Pb 6p electrons at the Fermi level increases with the enhanced mass of the X element in Pb2 X compounds, making the effect of spin-orbit coupling on their physical properties more pronounced because Pb 6p electrons are well-known to have a strong spin-orbit interaction. In particular, when spin-orbit coupling is taken into account, the electron-phonon interaction in all the examined compounds becomes stronger with being the strongest for Pb2Au. As a consequence, the calculation neglecting spin-orbit coupling underestimates the superconducting transition temperatures of the examined compounds, while the calculation including spin-orbit coupling improves the accordance with experiment satisfactorily, signaling the necessity of this coupling in determining the physical properties of the three Pb-rich compounds Pb2 X.