【摘 要】
：
在Tl2Ba2Can-1CunO2n+4(n=1,2,3,4)系列超导性氧化物中,Tl2Ba2Ca2Cu3O10具有最高Tc值(125 K).利用电介质的平均能带模型计算了Tl2Ba2Ca2Cu3O10的局域化学键参数,得到Cu(1)-O
【机 构】
：
燕山大学亚稳材料科学与制备技术实验室
【基金项目】
：
国家自然科学基金;Foundation of the NCET;the FANEDD
论文部分内容阅读
在Tl2Ba2Can-1CunO2n+4(n=1,2,3,4)系列超导性氧化物中,Tl2Ba2Ca2Cu3O10具有最高Tc值(125 K).利用电介质的平均能带模型计算了Tl2Ba2Ca2Cu3O10的局域化学键参数,得到Cu(1)-O键的共价性为0.561,Cu(2)-O键的平均共价性为0.296.应用化学环境因子计算了57Fe在Tl2Ba2Ca2Cu3O10中的穆斯堡尔同质异能位移,证实了57Fe在低掺杂时以Fe3+和Fe4+离子形式占据Cu(1)位置,而在高掺杂时以Fe3+和Fe4+离子形式分别占据Cu(1)和Cu(2)位置.结果表明,化学键理论计算有助于复杂晶体的穆斯堡尔谱的正确分析.
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