R型六方铁氧体化学键性质和穆斯堡尔谱位移研究

无机材料学报

R型六方铁氧体化学键性质和穆斯堡尔谱位移研究

高发明; 李东春

燕山大学材料化工学, 秦皇岛 066004

收稿日期:2000-09-04 修回日期:2000-10-12 出版日期:2001-07-20 网络出版日期:2001-07-20

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

GAO Fa-Ming; LI Dong-Chun

Yanshan University; Qinghuangdao 066004; China

Received:2000-09-04 Revised:2000-10-12 Published:2001-07-20 Online:2001-07-20

摘要/Abstract

摘要： 利用电介质的平均能带模型计算了Ｒ型六方铁氧体ＢａＴｉ_２Ｆｅ_４Ｏ_１１和ＢａＳｎ_２Ｆｅ_４Ｏ_１１的化学键参数，得到ＢａＴｉ_２Ｆｅ_４Ｏ_１１的２a、４ｆ、４ｅ、６ｇ各晶位平均共价性分别为０．０６２、０．３５４、０．３０９、０．３６１；ＢａＳｎ_２Ｆｅ_４Ｏ_１１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．

关键词: R型六方铁氧体, 化学键, 穆斯堡尔谱

Abstract: By using the average band-gap model, chemical bond properties of BaTi₂Fe₄O₁₁ and
BaSn₂Fe₄O₁₁ were studied. Mossbauer isomer shifts of ⁵⁷Fe, ¹¹⁹Sn 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
⁵⁷Fe and ¹¹⁹Sn 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.

Key words: R-type hexagonal ferrite, chemical bond, mossbauer spectroscopy

中图分类号:

O641

高发明,李东春. R型六方铁氧体化学键性质和穆斯堡尔谱位移研究[J]. 无机材料学报.

GAO Fa-Ming,LI Dong-Chun. Investigation of Chemical Bond Properties and Mossbauer Isomer Shifts in R-Type Hexagonal Barium Ferrites[J]. Journal of Inorganic Materials.

[1]	周志刚,唐子龙. 化学传感器陶瓷点缺陷及其应用[J]. 无机材料学报, 2009, 24(4): 650-660.
[2]	周志刚,唐子龙. 高技术陶瓷材料点缺陷化学和物理[J]. 无机材料学报, 2009, 24(3): 417-426.
[3]	高发明. 铌酸锂晶体化学键性质研究[J]. 无机材料学报, 2001, 16(1): 45-48.
[4]	李新元,冯楚德,李承恩,庄志诚. 退火处理对PMN弛豫铁电体B位有序性研究[J]. 无机材料学报, 1999, 14(4): 699-704.
[5]	林光明,刘文浩,郑裕芳. 氧化锡超微粒的纳米结构、化学稳定性与反常相变[J]. 无机材料学报, 1997, 12(4): 511-515.