论文标题
无定形$ cu $的结构和充电运输$ ta_2o_5 $：一个初始研究
Structure and charge transport of amorphous $Cu$-doped $Ta_2O_5$ : An ab initio study
论文作者
论文摘要
在本文中，我们介绍了CU掺杂无定形TA2O5的概念计算机模型，该模型是进行桥梁随机访问记忆（CBRAM）内存设备的有前途的候选者，并研究了基于平面波密度功能方法的结构，电子，电荷传输和振动性能。我们提供了CU和TA2O5子网之间的相分离/分离过程的原子图。电子计算表明，这些模型在费米水平附近使用扩展的Kohn-Sham轨道进行。除此之外，我们还使用合适的kubo-greenwood公式进行了电子传输的特征，以计算空间投影电导率（SPC）。我们的SPC计算表明，CU簇和与CU相邻的cu不足是网络的传导激活部分。我们还报告了有关电导率对Cu子矩阵连通性的依赖性的信息。进行了其中一个模型的振动计算，重点是代表模式的定位和动画。
In this paper, we present ab initio computer models of Cu-doped amorphous Ta2O5 , a promising candidate for Conducting Bridge Random Access Memory (CBRAM) memory devices, and study the structural, electronic, charge transport and vibrational properties based on plane-wave density functional methods. We offer an atomistic picture of the process of phase segregation/separation between Cu and Ta2O5 subnetworks. Electronic calculations show that the models are conducting with extended Kohn-Sham orbitals around the Fermi level. In addition to that, we also characterize the electronic transport using the Kubo-Greenwood formula modified suitably to calculate the space-projected conductivity (SPC). Our SPC calculations show that Cu clusters and under-coordinated Ta adjoining the Cu are the conduction-active parts of the network. We also report information about the dependence of the electrical conductivity on the connectivity of the Cu sub-matrix. Vibrational calculations for one of the models has been undertaken with an emphasis on localization and animation of representative modes.
