Theoretical study on the fine structure of PbFe0.5Nb0.5O3 |
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| Institution: | 1. Polytechnic University of Bari, Italy;2. RWTH Aachen University, Germany;1. Center for Electronic Materials, Korea Institute of Science and Technology (KIST), Seoul 136-791, Republic of Korea;2. Department of Nanomaterials Science and Technology, Korea University of Science and Technology, Daejeon 305-333, Republic of Korea;1. College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, People’s Republic of China;2. College of Automation, Beijing University of Technology, Beijing 100124, People’s Republic of China;1. Wihuri Physical Laboratory, Department of Physics and Astronomy, University of Turku, FI-20014 Turku, Finland;2. Department of Applied Physics, Aalto University School of Science, P.O. Box 15100, FI-00076 Aalto, Finland |
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| Abstract: | The full potential linearized augmented plane wave method within the generalized gradient approximation was used to determine the tetragonal fine structure for PbFe0.5Nb0.5O3, i.e., the equilibrium configuration of B-site compound cations (Fe and Nb). It was found that the displacement of atom Fe along 001] direction is 0.022 nm and that of Nb is 0.0020 nm. The ferroelectric instability of complex compound PbFe0.5Nb0.5O3 is mainly coming from the displacement of atom Fe along 001] direction. |
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