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

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

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number092507
Pages (from-to)925071-925074
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number9
Publication statusPublished - 2002 Mar 1
Externally publishedYes

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Electronic density of states
density distribution
Single crystals
Atoms
single crystals
atoms
orbitals
Boron
Covalent bonds
covalent bonds
electron distribution
triangles
boron
X rays
Electrons
x rays

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Electron density distribution in a single crystal of Mg1-xB2 [x=0.045(5)]. / Mori, H.; Lee, S.; Yamamoto, Ayako; Tajima, S.; Sato, S.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 9, 092507, 01.03.2002, p. 925071-925074.

Research output: Contribution to journalArticle

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