联苯烯网络层在外部扰动下诱导的磁性转变
Magnetic transitions of biphenylene network layers induced by external perturbations
AI总结：
本研究利用DFT计算结合扩展Hubbard相互作用，发现联苯烯网络层在完全弛豫时为非磁性，但通过单轴应变和空穴掺杂可诱导亚铁磁和反铁磁转变，展示了其在自旋电子学中的应用潜力。
摘要：
我们利用密度泛函理论（DFT）计算，在外部扰动（包括单轴应变和空穴掺杂）下，对联苯烯网络（BPN）层的磁序进行了全面研究。我们通过执行扩展了Hubbard相互作用（包括在位和位间相互作用）的DFT计算，计算了完全弛豫的结构、能带和磁态，以准确捕捉电子关联。我们通过对比有和没有扩展Hubbard力的BPN层，强调了该力的重要性。结果表明，在完全弛豫的结构中，BPN单层和双层均为非磁性的。我们利用外部扰动来诱导磁序。施加单轴应变诱导了磁性相变，分别在BPN单层和双层中导致亚铁磁和反铁磁态。此外，我们研究了空穴掺杂作为诱导磁性转变的替代机制。我们的发现揭示了通过外部扰动可调控BPN层的磁性，证明了低维材料在未来自旋电子学和纳米电子学应用中的前景。
英文摘要：
We present a comprehensive investigation of the magnetic ordering in biphenylene network (BPN) layers, employing density functional theory (DFT) calculations under external perturbations, including uniaxial strains and hole doping. We compute fully relaxed structures, energy bands, and magnetic states by performing DFT calculations augmented with extended Hubbard interactions, encompassing both on-site and inter-site interactions, to accurately capture electron correlations. We emphasize the importance of the extended Hubbard forces by contrasting BPN layers with and without the forces. Our results reveal that in their fully relaxed structures, both BPN monolayer and bilayer are non-magnetic. We exploit external perturbations to induce magnetic ordering. The application of uniaxial strains induces magnetic phase transitions, leading to ferrimagnetic and antiferromagnetic states in BPN monolayer and bilayer, respectively. Additionally, we investigate hole doping as an alternative mechanism for inducing magnetic transitions. Our findings shed light on the tunability of magnetic properties in BPN layers through external perturbations, demonstrating the promise of low-dimensional materials in future spintronics and nanoelectronic applications.
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