Negative valence of Mn in i-Al–Pd–Mn quasicrystals
Negative valence of Mn in i-Al–Pd–Mn quasicrystals
复制标题
i-Al-Pd-Mn 准晶中 Mn 的负价态
DOI：
10.1080/14786430500300132
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
S. K. Bose
中科院分区：
文献类型：
--
作者：
E. S. Zijlstra;S. K. Bose
用全势线性缀加平面波方法研究了i-Al_（70. 8）Pd_（21. 5）Mn_（7.7）的修正的Quandt-Elser模型的电子结构.电子电荷密度的检查和分析的基础上巴德的原子在分子中的概念揭示了从Al原子到Mn的电荷转移。这种电荷转移是导致i-Al-Pd-Mn准晶中Mn的负价态的原因。
The electronic structure of a modified version of the Quandt–Elser model of i-Al70.8Pd21.5Mn7.7 is studied by the full-potential linearized augmented plane wave method. Inspection of the electronic charge density and an analysis based on Bader's concept of atoms in a molecule reveal a charge transfer from the Al atoms to Mn. It is argued that this charge transfer is responsible for the negative valence of Mn in i-Al–Pd–Mn quasicrystals.