非晶态铜掺杂氧化铝中电子导电的结构起源
Structural origins of electronic conduction in amorphous copper-doped alumina
摘要：
对一种基于电阻开关的新型存储材料--非晶掺铜氧化铝（a-Al $_2$ O $_3$：Cu）进行了{ \it ab initio}模拟，并研究了该材料中电子导电的结构起源.我们生成基于分子动力学的a-Al $_2$ O $_3$：Cu在不同的Cu浓度的模型，并研究作为Cu浓度的函数的结构，电子和振动性质。Cu原子表现出强烈的倾向于聚集在氧化铝主机，和金属化的系统通过填充带隙均匀较高的Cu浓度。我们还研究了HOMO-LUMO能量分裂的热涨落，并观察了带隙尺寸的时间演化，可以预期这对电导率有重要影响。我们进行了数值计算的传导途径，并显示其明确的依赖于铜连接在主机。我们提出了一个分析的离子动力学和结构方面的本地化的经典正常模式在我们的模型。
英文摘要：
We perform an {\it ab initio} modeling of amorphous copper-doped alumina (a-Al$_2$O$_3$:Cu), a prospective memory material based on resistance switching, and study the structural origin of electronic conduction in this material. We generate molecular dynamics based models of a-Al$_2$O$_3$:Cu at various Cu-concentrations and study the structural, electronic and vibrational properties as a function of Cu-concentration. Cu atoms show a strong tendency to cluster in the alumina host, and metallize the system by filling the band gap uniformly for higher Cu-concentrations. We also study thermal fluctuations of the HOMO-LUMO energy splitting and observe the time evolution of the size of the band gap, which can be expected to have an important impact on the conductivity. We perform a numerical computation of conduction pathways, and show its explicit dependence on Cu connectivity in the host. We present an analysis of ion dynamics and structural aspects of localization of classical normal modes in our models.
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