Linear-response calculation of the Coulomb pseudopotential micro* for Nb.
Linear-response calculation of the Coulomb pseudopotential micro* for Nb.
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Nb 库仑赝势 micro* 的线性响应计算。
DOI：
10.1103/physrevb.54.1419
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
Chang
中科院分区：
文献类型：
--
作者：
Lee;Chang
我们使用介质矩阵方法对d带金属Nb的库仑赝势μ* 进行了第一性原理理论计算。虽然定域d电子会产生很大的局域场效应，增加介电屏蔽并降低μ* 的强度，但由于交换相关效应而导致的μ* 的增强更为显著，导致μ* 的值为0.14，与通常假设的值非常一致。
We perform first-principles theoretical calculations of the Coulomb pseudopotential μ* for the d-band metal Nb using a dielectric matrix approach. Although localized d electrons give rise to a large local-field effect that increases the dielectric screening and reduces the strength of μ*, the enhancement of μ* due to the exchange-correlation effect is more significant, resulting in a value of 0.14 for μ*, in good agreement with what is usually assumed.© 1996 The American Physical Society.