Electron density of CaNi2Si2 studied using synchrotron x-ray diffraction and first-principles calculations

被引：13

作者：

Gavoille, G

Hansen, NK

Welter, R

Malaman, B

Herzig, P

Krane, HG

机构：

[1] Univ Henri Poincare, UPRESA CNRS 7036, Lab Cristallog & Modelisat Mat Mineraux & Biol, F-54506 Vandoeuvre Nancy, France

[2] Univ Henri Poincare, UMR CNRS 7555, Lab Chim Solide Mineral, F-54506 Vandoeuvre Nancy, France

[3] Univ Vienna, Inst Phys Chem, A-1090 Vienna, Austria

[4] Univ Bonn, Mineral Petrol Inst, D-53115 Bonn, Germany

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2000年 / 12卷 / 12期

关键词：

D O I：

10.1088/0953-8984/12/12/308

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electron-density distribution in CaNi(2)Sh(2) has been analysed by means of x-ray diffraction measurements and a full-potential augmented-plane-wave band-structure calculation. The agreement between experiment and theory is good, considering the difficulty of the experiment. A Si-Si bonding interaction is clearly observed in the valence electron distribution as well as a preferred occupation of the Ni 3d orbitals.

引用

页码：2667 / 2679

页数：13

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