摘要
利用电介质的平均能带模型计算了 Gd Ba2 Cu3O7的化学键参数 ,得到 Cu(1 ) - O键的平均共价性为 0 .41 6,Cu(2 ) - O键的平均共价性为 0 .2 8。应用由共价性和极化率定义的化学环境因子计算了 57Fe在 Gd Ba2 Cu3O7中的 Mossbauer同质异能位移 ,确定了 57Fe在 Gd Ba2 Cu3O7中的价态和占位情况。
By using the average bond-gap model, the chemical bond properties of GdBa 2Cu 3O 7 were calculated. The calculated covalencies for Cu(1)-O and Cu(2)-O bond in GdBa 2Cu 3O 7 compounds are 0.416 and 0.28 respectively. Mossbauer isomer shifts of 57 Fe doped in GdBa 2Cu 3O 7-x were calculated by using the chemical surrounding factor, defined by covalency and electronic polarizability. Four valence state and three valence iron sites were identified in 57 Fe doped GdBa 2Cu 3O 7-x superconductors.
出处
《低温与超导》
CAS
CSCD
北大核心
2001年第2期53-57,共5页
Cryogenics and Superconductivity
基金
国家自然科学基金!资助项目 !(2 9871 0 2 9)
