物理学报Issue(12)：1-8,8.DOI:10.7498/aps.63.126301
BaTiO3/SrTiO3（1：1）超晶格的晶格动力学、介电和压电性能的第一性原理研究
First-principles study of the lattice dynamics, dielectric and piezo electric resp onse in BaTiO3/SrTiO3 (1:1) sup erlattice
摘要
Abstract
The crystal structure, spontaneous polarization, contributions of electrons and phonons to the dielectric and piezo-electric responses of BaTiO3/SrTiO3 (1 : 1) 10-atom superlattice are calculated using first-principles. We explore the ground structure from the highest P 4/mmm phase by successively freezing the unstable polar modes. We find that the ground structure possesses the Cm symmetry. The contributions of phonons to dielectric and piezoelectric tensor coming from individual atoms and individual modes are explored. Detailed analysis shows that the ε22 and e26 are mainly due to the A′′ phonons with ωλ =197 and 146 cm-1, while the A′′ phonons with ωλ =97 cm-1 also make relatively large contributions. The ε33 and e33 are mainly due to the A′ phonons with ωλ = 189 and 139 cm-1. The ε11 and e11 are mainly due to the A′ phonons with ωλ =246 cm-1. On the other hand, the O and Ti atoms make great contributions to the lattice dielectric and piezoelectric responses.关键词
BaTiO3/SrTiO3/第一性原理/介电/压电Key words
BaTiO3/SrTiO3/first-principles/dielectric/piezoelectric引用本文复制引用
王江舵,代建清,宋玉敏,张虎,牛之慧..BaTiO3/SrTiO3（1：1）超晶格的晶格动力学、介电和压电性能的第一性原理研究[J].物理学报,2014,(12):1-8,8.基金项目
国家自然科学基金(批准号:51162019)资助的课题 （批准号:51162019）
