| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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First Principles Study of Dopant Site Selectivity in Ordered Perovskite CaCu3Ti4O12 |
| XU Li-Chun, WANG Ru-Zhi**, DENG Yang, YAN Hui
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Laboratory of Thin Film Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124
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| Cite this article: |
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XU Li-Chun, WANG Ru-Zhi, DENG Yang et al 2011 Chin. Phys. Lett. 28 036107 |
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Abstract We investigate the dopant site selectivity of CaCu3Ti4O12 (CCTO) using the first principles calculations. Our results show that, for four cases of possible occupancy by La atom, lattice expansions and formation enthalpies with different dopant quantities indicate that doped La cations are preferentially substituted for Ca sites in CaCu3Ti4O12, which is excellent in agreement with the experimental observation (Choi et al. Adv. Mater. 21 (2009) 885). Furthermore, more interesting information of doping is also explored by the analysis of density of states and it is found that La substituting for Cu may advance the electron conduction in CCTO. It supplies a potential solution for limitations of CCTO devices by exploring the effect when La substitutes for Cu sites in the CCTO crystal.
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| Keywords:
61.43.-j
61.72.U-
77.84.-s
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Received: 11 March 2010
Published: 28 February 2011
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| PACS: |
61.43.-j
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(Disordered solids)
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61.72.U-
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(Doping and impurity implantation)
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77.84.-s
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(Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials)
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