Magnetism and unusual Cu valency in quadruple perovskites

2012/02/01 by P. Alippi, Paola Alippi, Vincenzo Fiorentini +1 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Condensed matter physics #Linguistics #Magnetic and transport properties of perovskites and related materials #Magnetism #Materials science #Multiferroics and related materials #Philosophy #Physics #Valency #cond-mat.mtrl-sci

paper · pdf · doi:10.1140/epjb/e2012-21067-6

published as Eur. Phys. J. B 85, 82 (2012) · 5 pages, 4 figures

openalex publication_date 2012/02/01 · arxiv created 2013/09/20 · arxiv updated 2015/04/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

We study a selection of Cu-containing magnetic quadruple perovskites (CaCu₃Ti₄O₁₂, LaCu₃Fe₄O₁₂, and YCu₃Co₄O₁₂) by ab initio calculations, and show that Cu is in an effective divalent Cu(II)-like state or a trivalent Cu(III) state depending on the choice of octahedral cation. Based on the electronic structure, we also discuss the role of Mott and Zhang-Rice physics in this materials class.

Citations

• Chain metallicity and competition between paramagnetism and antiferromagnetism in underdopedYBa2Cu3O6+x: A first principles description
• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
• Broadband dielectric response ofCaCu3Ti4O12: From dc to the electronic transition regime
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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