Resistive switching (RS) performances had prodigious attention due to their auspicious potential for data storage. Oxide-based devices with metal insulator metal (MIM) structure are more valuable for RS applications. In this study, we have studied the effect of divalent (nickel) as well as trivalent (aluminum) dopant without and with oxygen vacancy (Vo) in hafnia (HfO2)-based resistive random-access memory (RRAM) devices. All calculations are carried out within the full potential linearized augmented plane-wave (FP-LAPW) method based on the WIEN2k code by using generalized gradient approximation (GGA) and generalized gradient approximation with U Hubbard parameters (GGA+U) approach. The studies of the band structure, density of states and charge density reveal that HfNiO₂+Vo are more appropriate dopant to enhance the conductivity for RRAM devices.

中文翻译：

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使用GGA+U比较RRAM器件中二价和三价杂质的第一性原理研究

电阻开关 (RS) 性能因其在数据存储方面的吉祥潜力而备受关注。具有金属绝缘体金属 (MIM) 结构的氧化物基器件对于 RS 应用更有价值。在这项研究中，我们研究了没有和有氧空位的二价（镍）和三价（铝）掺杂剂的影响（五○)在哈夫尼亚 (HfO2)基于电阻随机存取存储器 (RRAM) 设备。所有计算均在基于 WIEN2k 代码的全势线性化增强平面波 (FP-LAPW) 方法中通过使用广义梯度逼近 (GGA) 和使用 U Hubbard 参数的广义梯度逼近 (GGA+U) 方法进行。对能带结构、态密度和电荷密度的研究表明，HfNiO ₂ +Vo 是提高 RRAM 器件电导率的更合适的掺杂剂。