The conductive path in HfO2:first principles study

正The conductive path formed by the interstitial Ag or substitutional Ag in HfO_2 was investigated by using the Vienna ab initio simulation package based on the DFT theory.The calculated results indicated that the ordering of interstitial Ag ions at special positions can form a conductive path,and it cannot form at other positions. The orientation dependence of this conductive path was then investigated.Various types of super cells are also built to study the rupture of the path,which corresponds to some possible "off" states.     

缺陷相互作用对HfO2基阻变存储器件均匀性的影响：第一性原理研究

The physical mechanism of doping effects on switching uniformity and operation voltage in Al-doped HfO₂ resistive random access memory（RRAM） devices is proposed from another perspective:defects interactions, based on first principle calculations.In doped HfO₂,dopant is proved to have a localized effect on the formation of defects and the interactions between them.In addition,both effects cause oxygen vacancies（V_O） to have a tendency to form clusters and these clusters are easy to form around the dopant.It is proved that this process can improve the performance of material through projected density of states（PDOS） analysis.For V_O filament-type RRAM devices, these clusters are concluded to be helpful for the controllability of the switching process in which oxygen vacancy filaments form and break.Therefore,improved uniformity and operation voltage of Al-doped HfjO₂ RRAM devices is achieved.     

Conductive Filament Formation in the HfO2：First Principles study

The conductive path formed by the interstitial Ag or substitutional Ag in HfO2 was investigated by the Vienna ab initio simulation package (VASP) based on the DFT theory. The calculated results indicated that the ordering of interstitial Ag ions at special positions can form a conductive path while it can not form at other positions. Then the orientation dependence of this conductive path was investigated. Some types of super cells are also built to study the rupture of path, corresponding to some possible “off” states.