In order to explore the reason why the single-layered cuprates, La(2-x)(Sr/Ba)(x)CuO4 (T(c)≃40 K) and HgBa2CuO(4+δ) (T(c)≃90 K) have such a significant difference in T(c), we study a two-orbital model that incorporates the d(z2) orbital on top of the d(x2-y2) orbital. It is found, with the fluctuation exchange approximation, that the d(z2) orbital contribution to the Fermi surface, which is stronger in the La system, works against d-wave superconductivity, thereby dominating over the effect of the Fermi surface shape. The result resolves the long-standing contradiction between the theoretical results on Hubbard-type models and the experimental material dependence of T(c) in the cuprates.
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http://dx.doi.org/10.1103/PhysRevLett.105.057003 | DOI Listing |
Phys Chem Chem Phys
October 2024
Institute for Photon Science and Synchrotron Radiation (IPS), Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.
The hybridization state in solids often defines the critical chemical and physical properties of a compound. However, it is difficult to spectroscopically detect and evaluate hybridization beyond just general fingerprint signatures. Here, the valence-band hybridization of metal d-derived bands (short: "metal d bands") in selected metal sulphides is studied with a combined spectroscopic and theoretical approach to derive deeper insights into the fundamental nature of such compounds.
View Article and Find Full Text PDFPhys Rev Lett
September 2024
Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996, USA.
Motivated by the recently reported signatures of superconductivity in trilayer La_{4}Ni_{3}O_{10} under pressure, we comprehensively study this system using ab initio and random-phase approximation techniques. Without electronic interactions, the Ni d_{3z^{2}-r^{2}} orbitals show a bonding-antibonding and nonbonding splitting behavior via the O p_{z} orbitals inducing a "trimer" lattice in La_{4}Ni_{3}O_{10}, analogous to the dimers of La_{3}Ni_{2}O_{7}. The Fermi surface consists of three electron sheets with mixed e_{g} orbitals, and a hole and an electron pocket made up of the d_{3z^{2}-r^{2}} orbital, suggesting a Ni two-orbital minimum model.
View Article and Find Full Text PDFJ Chem Phys
September 2024
HQS Quantum Simulations GmbH, Rintheimer Str. 23, 76131 Karlsruhe, Germany.
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of doubly occupied and empty orbitals is taken into account by means of random phase approximation (RPA). We show that in the static limit, the direct RPA leads to the renormalization of the parameters of the two-orbital model.
View Article and Find Full Text PDFFaraday Discuss
November 2024
Department of Chemistry, Loughborough University, Loughborough LE11 3TU, UK.
Diradicals are of high current interest as emerging materials for next generation optoelectronic applications. To tune their excited-state properties it would be greatly beneficial to have a detailed understanding of the wave functions of the different states involved but this endeavour is hampered by formal and practical barriers. To tackle these challenges, we present a formal analysis as well as concrete results on diradical excited states.
View Article and Find Full Text PDFPhys Rev Lett
June 2024
Technical University of Munich, TUM School of Natural Sciences, Physics Department, TQM, 85748 Garching, Germany.
Altermagnetism has emerged as a third type of collinear magnetism. In contrast to standard ferromagnets and antiferromagnets, altermagnets exhibit extra even-parity wave spin order parameters resulting in a spin splitting of electronic bands in momentum space. In real space, sublattices of opposite spin polarization are anisotropic and related by rotational symmetry.
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