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BaTiO3/SrTiO3(1:1) Superlattice
WANG Jiangduo, DAI Jianqing, NIU Zhihui, ZHANG Hu, SONG Yumin
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2015, 32 (4): 487-495.  
Abstract336)      PDF (981KB)(996)      
Lattice dynamics,electronic and lattice contributions to dielectric and piezoelectric responses of BaTiO3/SrTiO3(1:1)(BTO/STO 1:1) 10-atom superlattice with Ba/Sr [110] and [111] ordering were investigated with first-principles calculations. We explored ground structure from the highest phase by successively freezing in unstable polar modes. We found that ground structure are in Pm and R3m symmetry,respectively. Lattice contributions to dielectric and piezoelectric tensor coming from individual atoms and individual modes were explored. O and Ti atoms provide extraordinary great contribution to lattice dielectric and piezoelectric responses. On the other hand,great dielectric and piezoelectric tensor are mainly due to low frequency phonons. Especially,for BTO/STO(1:1)superlattice with Ba/Sr [110] ordering,ε11is mainly due to A' phonons with ωλ=49 cm-1.
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