2009/11/02 by M. Schmitt, J. Malek, Jiřı́ Málek +4 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Computer science #Condensed matter physics #Cuprate #Machine learning #Multiferroics and related materials #Physics #Physics of Superconductivity and Magnetism #Superconductivity #cond-mat.str-el #k-nearest neighbors algorithm
paper · pdf · doi:10.1103/physrevb.80.205111
arxiv created 2009/11/02 · openalex publication_date 2009/11/11 · arxiv updated 2015/05/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Based on density-functional calculations, we present a detailed theoretical study of the electronic structure and the magnetic properties of the quasi-one-dimensional chain cuprate Li2ZrCuO4 (Li2CuZrO4). For the relevant ratio of the next-nearest-neighbor exchange J2 to the nearest-neighbor exchange J1 we find \ensuremathα=\ensuremath-J2/J1=0.22\ifmmode±\else\textpm\fi0.02 which is very close to the critical point at 1/4. Owing this vicinity to a ferromagnetic-helical critical point, we study in detail the influence of structural peculiarities such as the reported Li disorder and the nonplanar chain geometry on the magnetic interactions combining the results of local-density-approximation-based tight-binding models with LDA+U-derived exchange parameters. Our investigation is complemented by an exact diagonalization study of a multiband Hubbard model for finite clusters predicting a strong temperature dependence of the optical conductivity for Li2ZrCuO4.