±-gallium: A metallic molecular crystal

• 摘要：

  We present a first-principles theoretical study of the atomic and electronic structures, and of the zero-temperature phases of gallium. The picture of ±-Ga that emerges is of a metallic molecular crystal with a strong Ga2 covalent bond and weaker intermolecular forces. This picture is supported in detail by the charge density, the electronic structure, and differential bond stretching under pressure. Anomalous features of ±-Ga, such as the Knight shift, anisotropic Fermi-surface effects, and optical absorption find a consistent explanation. Accurate x-ray measurements should reveal the Ga2 covalent bonds. © 1991 The American Physical Society.

• 作者：

  Gong X. G.;Chiarotti Guido L.;Parrinello M.;Tosatti E.

• 刊名：

  Physical Review B

• 在线出版时间：

  1991