| Orbital Hybridization of the Ferroelectric Rb2Cd2 （SO4）3： Origin of Domain Walls |
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| 引用本文： | 段益峰,易峰.Orbital Hybridization of the Ferroelectric Rb2Cd2 （SO4）3： Origin of Domain Walls[J].中国物理快报,2005,22(2):439-441. |
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| 作者姓名： | 段益峰 易峰 |
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| 作者单位： | DepartmentofPhysicsandStateKeyLaboratoryofLaserTechnology,HuazhongUniversityofScienceandTechnology,Wuhan430074 |
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| 摘 要： | We perform first-principle calculations for the study of the orthorhombic Rb2Cd2 (SO4)3 structure. Electronic energy bands, total and partial densities of states are reported and analysed. It is found that oxygen atomic 2p electrons strongly hybridize with Rb/or Cd 4d and S 2p states, resulting in two-type ionic groups with weak couplings. It is shown that macroscopic domain walls originate from such weak-coupling ionic groups, arising at the cell boundaries. The asymmetric cation bonds (Rb-O and Cd-O) and the subsequent rotations of the S04 tetrahedra can lead to the driving force of the ferroelectric behaviour. The predicted pyroelectric current effects are observed experimentally in the ferroelectric phase.
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| 关 键 词： | 轨道杂交 斜方晶结构 氧原子 电子状态 铁电物质 畴壁能量 |
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