R型六方铁氧体化学键性质和穆斯堡尔谱位移研究  

Investigation of Chemical Bond Properties and Mossbauer Isomer Shifts in R-Type Hexagonal Barium Ferrites

作　　者：高发明[1] 李东春[1] 

机构地区：[1]燕山大学材料化工学院,秦皇岛066004

出　　处：《无机材料学报》2001年第4期683-687,共5页Journal of Inorganic Materials

摘　　要：利用电介质的平均能带模型计算了Ｒ型六方铁氧体ＢａＴｉ２Ｆｅ４Ｏ１１和ＢａＳｎ２Ｆｅ４Ｏ１１的化学键参数，得到ＢａＴｉ２Ｆｅ４Ｏ１１的２８、４ｆ、４ｅ、６ｇ各晶位平均共价性分别为０．０６２、０．３５４、 ０．３０９、 ０．３６１； ＢａＳｎ２Ｆｅ４Ｏ１１的相应晶位平均共价性分别为０．０６２、 ０．３５３、 ０．１８３、０．２５５．应用化学环境因子计算了５７Ｆｅ、１１９Ｓｎ在Ｒ结构中的穆斯堡尔同质异能位移。确定了５７Ｆｅ，１１９Ｓｎ的价态和占位情况．By using the average band-gap model, chemical bond properties of BaTi2Fe4O11 and BaSn2Fe4O11 were studied. Mossbauer isomer shifts of Fe-57, Sn-119 in BaTi2Fe4O11 and BaSn2Fe4O11 were calculated by using the chemical surrounding factor, h, defined by covalency and electronic polarizability. The charge state and site of Fe-57 and Sn-119 were also represented. The calculated results show that the covalency of 2a, 4f, 4e, 6g sites in BaTi2Fe4O11 is 0.062,0.354,0.309,0.361 respectively and one of 2a, 4f, 4e, 6g sites in BaSn2Fe4O11 is 0.062, 0.353, 0.183, 0.255 respectively.

关 键 词：R型六方铁氧体 化学键 穆斯堡尔谱 磁性材料 同质异能位移 性质 

分 类 号：TM277[一般工业技术—材料科学与工程] O641.2[电气工程—电工理论与新技术]