用第一性原理计算研究沿[110]和[111]方向有序的Ba Ti O3/Sr Ti O3(BTO/STO)1∶1超晶格的晶格动力学、介电和压电性能.对两种有序BTO/STO超晶格从最高对称性的结构出发计算布里渊区中心声子,通过冻结不稳定声子得到畸变结构,进一步冻结...用第一性原理计算研究沿[110]和[111]方向有序的Ba Ti O3/Sr Ti O3(BTO/STO)1∶1超晶格的晶格动力学、介电和压电性能.对两种有序BTO/STO超晶格从最高对称性的结构出发计算布里渊区中心声子,通过冻结不稳定声子得到畸变结构,进一步冻结不稳定声子得到基态结构.两种有序BTO/STO超晶格的基态结构分别是Pm和R3m结构.把声子介电张量和内应变压电张量分解成单个离子和单个声子的贡献.根据离子对介电和压电张量各分量的贡献可知Ti和O离子对介电和压电有比较大的贡献.声子对介电和压电张量的贡献的分析果表明频率较低的声子有主要的贡献.特别是沿[110]方向有序BTO/STO超晶格中ε11主要来自于频率为49 cm-1的软模A'声子的贡献.展开更多
We have performed first principles calculations of Fe-doped BaTiO3 and SrTiO3. Dopant formation energy, structure distortion, band structure and density of states have been computed. The dopant formation energy is fou...We have performed first principles calculations of Fe-doped BaTiO3 and SrTiO3. Dopant formation energy, structure distortion, band structure and density of states have been computed. The dopant formation energy is found to be 6.8eV and 6.5eV for Fe-doped BaTiO3 and SrTiO3 respectively. The distances between Fe impurity and its nearest O atoms and between Fe atom and Ba or Sr atoms are smaller than those of the corresponding undoped bulk systems. The Fe defect energy band is obtained, which mainly originates from Fe 3d electrons. The band gap is still an indirect one after Fe doping for both BaTiO3 and SrWiO3, but the gap changes from Γ-R point to Γ-X point.展开更多
文摘用第一性原理计算研究沿[110]和[111]方向有序的Ba Ti O3/Sr Ti O3(BTO/STO)1∶1超晶格的晶格动力学、介电和压电性能.对两种有序BTO/STO超晶格从最高对称性的结构出发计算布里渊区中心声子,通过冻结不稳定声子得到畸变结构,进一步冻结不稳定声子得到基态结构.两种有序BTO/STO超晶格的基态结构分别是Pm和R3m结构.把声子介电张量和内应变压电张量分解成单个离子和单个声子的贡献.根据离子对介电和压电张量各分量的贡献可知Ti和O离子对介电和压电有比较大的贡献.声子对介电和压电张量的贡献的分析果表明频率较低的声子有主要的贡献.特别是沿[110]方向有序BTO/STO超晶格中ε11主要来自于频率为49 cm-1的软模A'声子的贡献.
文摘We have performed first principles calculations of Fe-doped BaTiO3 and SrTiO3. Dopant formation energy, structure distortion, band structure and density of states have been computed. The dopant formation energy is found to be 6.8eV and 6.5eV for Fe-doped BaTiO3 and SrTiO3 respectively. The distances between Fe impurity and its nearest O atoms and between Fe atom and Ba or Sr atoms are smaller than those of the corresponding undoped bulk systems. The Fe defect energy band is obtained, which mainly originates from Fe 3d electrons. The band gap is still an indirect one after Fe doping for both BaTiO3 and SrWiO3, but the gap changes from Γ-R point to Γ-X point.
