Electron density distribution in a single crystal of Mg1-xB2 [x=0.045(5)]

H. Mori, S. Lee, A. Yamamoto, S. Tajima, S. Sato

研究成果: Article

32 引用 (Scopus)


The electron density distribution in Mg1-xB2 has been obtained by the precise x-ray structure analysis on high-quality single crystals. A slight deficiency (x∼0.04) of Mg has been observed. The obtained sectional Fourier map in the B plane shows the triangle-shaped electron distribution extended along the B-B bonds, which indicates the typical sp2 orbitals of the boron atom. Further, the difference Fourier maps clearly reveal the Bσ(sp2) covalent bonds within the B plane and Bπ(pz) orbitals perpendicular to the B plane. Both σ and π bonds construct the two-dimensional honeycomb network of the B atoms along the (001) plane. In contrast, there is no covalency between the B and Mg atoms, indicating the ionic bonds between B and Mg layers.

ジャーナルPhysical Review B - Condensed Matter and Materials Physics
出版物ステータスPublished - 2002 3 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

フィンガープリント Electron density distribution in a single crystal of Mg<sub>1-x</sub>B<sub>2</sub> [x=0.045(5)]' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

  • これを引用