多重分形分析确定流体汞金属-绝缘体转变区附近的电子定域-扩展态转变点
Determination of the Electronic Localized-to-Extended-State Transition Point around the Metal-to-Insulator Transition Region of Fluid Mercury Using the Framework of Multifractal Analysis
摘要：
研究了液态汞（f-Hg）的金属-绝缘体相变和无序诱导电子轨道局域化的存在。用从头算分子动力学方法模拟了f-Hg的电子结构。为了观察电子轨道的模拟尺寸依赖性的行为，模拟了具有不同原子数的系统。电子轨道的多重分形测度的尺寸依赖性随密度的减小而反转，表明在f-Hg的金属-绝缘体转变区附近存在扩展态-局域态的转变。
英文摘要：
The metal-to-insulator transition and the presence of the disorder induced localization of electronic orbitals of fluid mercury (f-Hg) were investigated. The electronic structure of f-Hg was simulated by means of ab initio molecular dynamics. To see the behavior of the simulation size dependency of the electronic orbital, systems with different number of atoms were simulated. The size dependency of the multifractal measure of the electronic orbitals reversed with decreasing the density, which suggests there exists the extended-to-localized-state transition near the metal-to-insulator transition region of f-Hg.
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