2007/07/31 by Liviu Hozoi, L. Hozoi, M. S. Laad +1 · 1 citation
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Condensed Matter Physics #Angle-resolved photoemission spectroscopy #Condensed matter physics #Cuprate #Doping #Electron #Electronic band structure #Electronic correlation #Electronic structure #Fermi surface #Magnetic and transport properties of perovskites and related materials #Mott insulator #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Quasiparticle #Renormalization #Strongly correlated material #Superconductivity #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevlett.99.256404
published as Phys. Rev. Lett. 99, 256404 (2007)
arxiv created 2007/07/31 · openalex publication_date 2007/12/19 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Realistic electronic-structure calculations for correlated Mott insulators are notoriously difficult. Here we present an ab initio multiconfiguration scheme that adequately describes strong correlation effects involving Cu 3d and O 2p electrons in layered cuprates. In particular, the O 2p states giving rise to the Zhang-Rice band are explicitly considered. Renormalization effects due to nonlocal spin interactions are also treated consistently. We show that the dispersion of the lowest band observed in photoemission is reproduced with quantitative accuracy. Additionally, the evolution of the Fermi surface with doping follows directly from our ab initio data. Our results thus open a new avenue for the first-principles investigation of the electronic structure of correlated Mott insulators.