摘要
利用电介质的平均能带模型计算了 ＲＥＢａ２Ｃｕ３Ｏ７（ＲＥ＝Ｅｕ，Ｙ）的化学键参数，得到 Ｃｕ（１）－Ｏ键的平均共价性为０．４１， Ｃｕ（２）－Ｏ 键的平均共价性为 ０．２８．应用由共价性和极化率定义的化学环境因子计算了５７Ｆｅ和１１９Ｓｎ在 ＲＥＢａ２Ｃｕ３Ｏ７中的 Ｍｏｓｓｂａｕｅｒ同质界能位移，确定了 ５７Ｆｅ在 ＥｕＢａ２Ｃｕ３Ｏ７和 １１９Ｓｎ在
By using the average bond-gap model, the chemical bond properties of REBa2Cu3O7 were calculated. The calculated covalencies for Cu(1)-O and Cu(2)-O bonds in REBa2Cu3O7 compounds are 0.41 and 0.28 respectively. Mossbauer isomer shifts of 57Fe doped in EuBa2Cu3O7-x and 119Sn doped in YBa2Cu3O7-x were calculated by using the chemical surrounding factor, h, defined by covalency and electronic polarizability. The valence states and sites of 57Fe in EuBa2Cu3O7 and 119Sn in YBa2Cu3O7 were identified.
出处
《金属学报》
SCIE
EI
CAS
CSCD
北大核心
2001年第4期445-448,共4页
Acta Metallurgica Sinica
基金
国家自然科学基金资助项目29871029
