First-principles study of liquid gallium at ambient and high pressure

Jianjun Yang; John S Tse; Toshiaki Iitaka

doi:10.1063/1.3615936

First-principles study of liquid gallium at ambient and high pressure

J Chem Phys. 2011 Jul 28;135(4):044507. doi: 10.1063/1.3615936.

Authors

Jianjun Yang¹, John S Tse, Toshiaki Iitaka

Affiliation

¹ Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5E2, Canada.

PMID: 21806138
DOI: 10.1063/1.3615936

Abstract

The static and dynamic properties of liquid Ga close to the melting line have been studied by first-principles molecular dynamics simulations at ambient and elevated pressure up to 5.8 GPa. Below 2.5 GPa, the nearest neighbor Ga-Ga separation shows little change, while the second and third coordination shells are compressed to shorter distances. This behavior is attributed to the gradual occupation of the interstitial sites. Detail analysis of the local geometry and dynamical behavior refutes the proposed existence of Ga(2) dimers in the liquid state. In fact, both the structure and electronic properties of the liquid are found to closely resemble that of the underlying Ga-II and Ga-III crystalline phases.