-
本文采用第一性原理分子动力学方法,在让原子得到充分弛豫后,计算了固体镓的电子结构。结果与实验相符合。通过计算总能随体积的变化,讨论了零温下固体镓的相稳定性。结果表明在α-Ga中,最近邻原子之间存在共价性从而导致电阻各向异性,而镓的其它相均为良好的金属。The electronic structures of solid gallium have been calculated by ab-initio moleculardyna-mics, the results are good in agreement with experiments. The results show that β-Ga, Ga-Ⅱ, fcc-Ga are metallic-like, but in α-Ga there is a covalent bond existing between the nearest neighbours. The phase stability of solid gallium has been also discussed.







下载: