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Band overlap via chemical pressure control in double perovskite (Sr2?xCax)FeMoO6 (0 ? x ? 2.0) with TMR effect |
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| Institution: | 1. Department of Chemistry and Center for Nano Storage Research, National Taiwan University, Taipei 106, Taiwan;2. Department of Physics, National Taiwan University, Taipei 106, Taiwan;3. National Synchrotron Radiation Research Center, Hsinchu 300, Taiwan;4. School of Chemistry, University of Edinburgh, Edinburgh, Scotland EH9 3JJ, UK |
| Abstract: | The chemical pressure control in (Sr2?xCax)FeMoO6 (0 ? x ? 2.0) with double perovskite structure has been investigated systematically. We have performed first-principles total energy and electronic structure calculations for x = 0 and x = 2.0. The increasing Ca content in (Sr2?xCax)FeMoO6 samples increases the magnetic moment close to the theoretical value due to reduction of Fe/Mo anti-site disorder. An increasing Ca content results in increasing (Fe2+ + Mo6+)/(Fe3+ + Mo5+) band overlap rather than bandwidth changes. This is explained from simple ionic size arguments and is supported by X-ray absorption near edge structure (XANES) spectra and band structure calculations. |
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