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Cu materials—From crystal chemistry to magnetic model compounds |
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| Authors: | H. Rosner M.D. Johannes M. Schmitt W. Schnelle Y.-X. Huang |
| Affiliation: | a Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden, Germany b Naval Research Laboratory, 4555 Overlook Ave., Washington, DC, USA c Institut für Festkörper und Werkstoffforschung Dresden, PF 270116, 01171 Dresden, Germany d Department of Crystallography, St. Petersburg State University, Universitetskaya nab. 7/9, 199034 St. Petersburg, Russia |
| Abstract: | Based on electronic structure calculations within the density functional theory, we report a systematic approach for the modelling of low-dimensional CuII materials. Combining concepts of crystal chemistry with ab initio-based magnetic models, we present a systematic study of recently discovered compounds. Our calculation results are in good agreement with thermodynamic and magnetic measurements, suggesting the presented approach as a well-directed route to explore the magnetic phase diagram of low-dimensional CuII systems. |
| Keywords: | Cuprates Low dimensional Electronic structure calculation |
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