利用电介质的平均能带模型计算了YBa2Cu3O7的化学键参数，得到Cu(1)—O键的平均共价性为0.406，Cu(2)—O键的平均共价性为0.276。应用化学环境因子计算了Fe：Y-123的穆斯堡尔同质异能位移，确定了57Fe在Y-123中的价态和占位情况。由电声子强度参数与共价性的关系说明了超导相中Cu(2)离子的重要性。
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