Atomistic simulation of dynamical and defect properties of multiferroic hexagonal YMnO_3 |
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| Authors: | ZHANG ChengGuo ZHANG XiaoZhong SUN YongHao & LIU ShuYi Key Laboratory of Advanced Materials |
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| Affiliation: | ZHANG ChengGuo1,2,ZHANG XiaoZhong1,2*,SUN YongHao1,2 & LIU ShuYi1,2 1 Key Laboratory of Advanced Materials,Department of Materials Science and Engineering,Tsinghua University,Beijing 100084,China,2 Beijing National Center of Electron Microscopy |
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| Abstract: | Atomistic simulation has been performed to investigate the dynamical and defect properties of multiferroic hexagonal YMnO3 with newly developed interaction potentials. Dynamical calculation reveals that phonon vibrations of hexagonal YMnO3 are quite different from those of orthorhombic YMnO3. Defect calculation finds that O Frenkel is the most probable intrinsic disorder, and Mn antisite defect is favorable to exist, especially for Mn ions entering the Y2 sites. It is also found that holes prefer to localiz... |
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| Keywords: | atomistic simulation YMnO3 lattice dynamics defect |
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