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Calculation of 7Li MAS NMR chemical shift in La4/3−yLi3yTi2O6 |
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| Authors: | Y Zou N Inoue |
| Institution: | (1) Department of Physics, Faculty of Science, Ehime University, 2-5 Bunkyo-cho, Matsuyama Ehime, 790-8577, Japan;(2) Present address: Laboratory of Atomic and Molecular Physics, Institute for Chemical Research, Kyoto University, Uji Kyoto, 611-0011, Japan |
| Abstract: | The chemical shifts of 7Li MAS nuclear magnetic resonance spectra in La4/3−yLi3yTi2O6 (LLTO) showed negative values and decreased with increasing lithium concentration. The chemical shifts were interpreted by Pople’s theory in which the 7Li chemical shifts were due to the local paramagnetic currents of the closest oxygen ions. Lattice parameters and coordination of oxygen were obtained by Rietveld analysis of X-ray diffraction data. The gross population and electron excitation energy were calculated by DV-Xα method. |
| Keywords: | Lithium ion Perovskite 7Li MAS NMR Chemical shift Pople’ s theory |
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