連載企画
第一原理電子状態計算による内殻準位シフトの解析
2008 年 29 巻 6 号 p. 382-384
詳細
2008 年 29 巻 6 号 p. 382-384
We review first-principles theoretical calculations of core level shifts including the final state core hole screening effect. By using pseudopotentials with core holes, it is possible to calculate accurately the shifts of core levels which vary depending on their chemical environments. We point out the validity and limitation of the scheme by showing some examples.
