电荷密度波
自然键轨道
凝聚态物理
充电顺序
超导电性
过渡金属
材料科学
单层
相变
金属
氧化物
莫特跃迁
电荷(物理)
化学
物理
密度泛函理论
纳米技术
计算化学
量子力学
赫巴德模型
生物化学
冶金
催化作用
标识
DOI:10.1088/1361-648x/ad22f9
摘要
Abstract Layered transition-metal dichalcogenides, such as NbSe 2 , have been extensively studied for almost half a century due to their intriguing properties, such as charge density wave (CDW) and superconductivity. Can the layered transition-metal dioxide, such as NbO 2 , be stable and exhibit CDW, given that it has the same crystal structure and electronic configuration as NbSe 2 ? Here, we use first-principles calculations to predict that 1T-NbO 2 is possibly stable at high temperatures, but it would undergo two CDW transitions with √12 ×√12 and √13 ×√13 periodicities at low temperatures. Both CDW transitions are accompanied by a metal-semiconductor transition. Notably, the √13 × √13 CDW phase of NbO 2 possesses localized magnetic moments and hosts a Mott insulating state. This work offers a fresh outlook on studying CDW and Mott transition in low-dimensional oxide materials.
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