2015/04/06 by David J. Singh · 6 citations
Materials Science · Physics and Astronomy · #Chalcogenide #Condensed matter physics #Density functional theory #Density of states #Electron #Electronic band structure #Electronic structure #Fermi level #Fermi surface #Iron-based superconductors research #Materials science #Optoelectronics #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Superconductivity #Superconductivity in MgB2 and Alloys #cond-mat.supr-con
paper · pdf · doi:10.1371/journal.pone.0123667
published in PLoS ONE 10(4), e0123667 (Public Library of Science)
arxiv created 2015/04/06 · openalex publication_date 2015/04/24 · arxiv updated 2015/04/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We report the electronic structure and related properties of the superconductor Ta2PdSe5 as determined from density functional calculations. The Fermi surface has two disconnected sheets, both derived from bands of primarily chalcogenide p states. These are a corrugated hole cylinder and a heavier complex shaped electron sheet. The sheets contain 0.048 holes and a compensating number of electrons per formula unit, making the material a semimetallic superconductor. The results support the presence of two band superconductivity, although a discrepancy in the specific heat is noted. This discrepancy is discussed as a possible consequence of Pd deficiency in samples.