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- Title
Electronic Structure and Transport Properties of Pb<sub>2</sub>B<sub>2</sub>O<sub>6</sub> (B = Ir, Ru, Tc) Defect Pyrochlores.
- Authors
Sohail, Amir; Ul Haq, Saeed; Mehran; Muhammad, Raz; Alqorashi, Afaf Khadr; Faizan, Muhammad
- Abstract
Defect pyrochlores are unique structures that contain built-in imperfections, exhibiting a range of beneficial properties that make them ideal for various high-tech applications. In this study, the electronic and thermoelectric properties of Pb2B2O6 (B = Ir, Ru, Tc) defect pyrochlores were calculated using the full-potential linearized augmented-plane-wave (FP-LAPW) method within the framework of density functional theory (DFT). The Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke-Johnson mBJ potentials were employed to calculate the geometric properties and electronic structure. To assess the effect of electron localization in the d-subshell of transition metals on the electronic structure, the DFT U approach was adopted, setting U values in the range of 1–2. The large cohesive energies confirm the thermal stability of these defect pyrochlores. The results reveal the metallic nature of Pb2B2O6 compounds, as their valence band (VB) and conduction band (CB) overlap at the Fermi level. Because of the four unpaired electrons in the 4d-states of Tc and the possible inner shell transition from the fully occupied 5s to an empty 5p-state, the total density of states (TDOS) for Pb2Tc2O6 shows prominent peaks near the Fermi level, leading to higher electrical conductivity of Pb2Tc2O6. Thermoelectric calculations indicate that Pb2Ir2O6 and Pb2Ru2O6 are n-type materials, while Pb2Tc2O6 is a p-type material, suggesting the suitability of these materials for practical applications in thermoelectric devices.
- Subjects
FERMI level; ELECTRONIC structure; THERMOELECTRIC apparatus & appliances; VALENCE bands; THERMOELECTRIC materials
- Publication
Journal of Electronic Materials, 2025, Vol 54, Issue 2, p1293
- ISSN
0361-5235
- Publication type
Academic Journal
- DOI
10.1007/s11664-024-11634-4