Volume effect has been extensively investigated in several families of solid electrolytes, i.e., expanding the skeleton lattice by bigger-size substitution favors the ionic conduction. However, this effect is not appl...Volume effect has been extensively investigated in several families of solid electrolytes, i.e., expanding the skeleton lattice by bigger-size substitution favors the ionic conduction. However, this effect is not applicable in α-Li2SO4 and α-Na3PO4 based inorganic ionic plastic crystal electrolytes, a unique family of solid electrolytes. Here, it is proposed that the underlying rotational motion effect of polyanion, which is actually inhibited by the substitution of bigger-size polyanion in single-phase solid solution region and causes the unexpected lowering of the ionic conductivity instead, should need the more consideration. Furthermore, through utilizing the rotational motion effect of polyanion, it is given that a new explanation of the ionic conductivities of Li10MP2S12 （M = Si, Ge, Se） electrolytes deviating from the volume effect. These results inspire new vision of rationalization of the high-performance solid electrolytes by tuning the rotational motion effect of polyanion.展开更多
Based on density-functional calculations,we have studied possible ferroelectric switching path in monodomain single crystal of rhombohedral BiFeO_(3),a prototypical multiferroic compound.By carefully studying the beha...Based on density-functional calculations,we have studied possible ferroelectric switching path in monodomain single crystal of rhombohedral BiFeO_(3),a prototypical multiferroic compound.By carefully studying the behaviors of FeO_(3)corner-sharing double-tetrahedrons,we find abrupt changes in total energy and oxygen atomic positions,and therefore polarizations,occur in the ferroelectric switching path of rhombohedral BiFeO_(3).Detailed analyses suggest that such behavior might be caused by the frustrated magnetic ordering in the paraelectric phase of rhombohedral BiFeO_(3),where three O atoms and the Bi atom are in the same plane perpendicular to the polar-ization direction.This is supported by the fact that the ferroelectric switching for paramagnetic BiFeO_(3)is smooth and has a much lower energy barrier than that of an tiferromagnetic BiFeO_(3).展开更多
基金financially supported by the National Natural Science Foundation of China(Nos.U1430104,51622207 and 51372228)the National Key Research and Development Program of China(No.2017YFB0701600)
文摘Volume effect has been extensively investigated in several families of solid electrolytes, i.e., expanding the skeleton lattice by bigger-size substitution favors the ionic conduction. However, this effect is not applicable in α-Li2SO4 and α-Na3PO4 based inorganic ionic plastic crystal electrolytes, a unique family of solid electrolytes. Here, it is proposed that the underlying rotational motion effect of polyanion, which is actually inhibited by the substitution of bigger-size polyanion in single-phase solid solution region and causes the unexpected lowering of the ionic conductivity instead, should need the more consideration. Furthermore, through utilizing the rotational motion effect of polyanion, it is given that a new explanation of the ionic conductivities of Li10MP2S12 （M = Si, Ge, Se） electrolytes deviating from the volume effect. These results inspire new vision of rationalization of the high-performance solid electrolytes by tuning the rotational motion effect of polyanion.
基金the NSF of China(Grant No.50771072 and 50832003)PCSIRT,Shanghai Pujiang and ShuGuang Program,and 973 Program No.2007CB924900.
文摘Based on density-functional calculations,we have studied possible ferroelectric switching path in monodomain single crystal of rhombohedral BiFeO_(3),a prototypical multiferroic compound.By carefully studying the behaviors of FeO_(3)corner-sharing double-tetrahedrons,we find abrupt changes in total energy and oxygen atomic positions,and therefore polarizations,occur in the ferroelectric switching path of rhombohedral BiFeO_(3).Detailed analyses suggest that such behavior might be caused by the frustrated magnetic ordering in the paraelectric phase of rhombohedral BiFeO_(3),where three O atoms and the Bi atom are in the same plane perpendicular to the polar-ization direction.This is supported by the fact that the ferroelectric switching for paramagnetic BiFeO_(3)is smooth and has a much lower energy barrier than that of an tiferromagnetic BiFeO_(3).
