【摘要】 利用第一性原理系统地研究了RbH₂PO₄晶格优化结构、总的和分的态密度、电荷密度分布.我们发现氧原子和Rb,H原子的杂化形成了两种离子群,在铁电相离子键和PO₄四面体的耦合强度比顺电相更强.结果,通过P-O和H-O的距离改变电荷密度的再分布和PO₄四面体的顺序旋转导致了铁电性的产生.两种类型粒子群的运动和自动成型畴壁导致了可以观测的焦热电流.更多还原

【Abstract】 First-principles calculations are performed for the study of RbH₂PO₄ with the lattice optimized structure,Electronic bands,total and partial densities of states as well as charge density distribution are analyzed systematically.It is noted that oxygen atomic hybridize with Rb,and H,there exist two-type ionic groups.The couple strength between the cation bonds and the PO₄ tetrahedra in the ferroelectric phase is stronger than that in the paraelectric phase.As a result,the redistribution of charge density by change of P-O and H-O distance and the subsequent rotations of the PO₄ te（?）rahedra can lead to the driving force of the ferroelectric behaviors.The motion of two-type ionic groups,relating to atomically shape domain walls,can lead to the measurable pyroelectric current.更多还原