论文标题
加速范德华材料中原子量子候选物的高通量筛查的方法
Methods to Accelerate High-Throughput Screening of Atomic Qubit Candidates in van der Waals Materials
论文作者
论文摘要
在二维（2D）宽带（WBG）半导体中与缺陷相关的原子状旋转发射器的发现为高度可调和多功能量子提供了新的机会。到目前为止，对此类自旋发射器的研究集中在六角硼（HBN）中的缺陷上。然而，HBN必然包含高密度的核自旋，预计会产生强烈的不连贯的自旋托架，从而导致材料中托管的旋转的连贯性差。因此，需要在其他2DWBG材料中识别新的Qubit候选物。给定的时间需求是$ ab〜iition $方法，需要快速筛选和计算合适的原子样Qubits的属性的新方法。在这项工作中，我们提出了两种新方法，用于快速估计零 - 音波线（ZPL），这是WBG材料中原子Qubits的关键特性。首先，通过利用Janak定理来计算此ZPL。对于职业的有限变化，我们为使用Janak定理获得的ZPL提供了校正的前阶估计，该ZPL比标准方法（$δ$ SCF）更快。接下来，我们还展示了一种收敛激发态的方法，该方法比$δ$ SCF方法中使用的标准方法要快得多。我们使用SIS $ _2 $中单人充电的钙空缺的情况说明了这些方法，我们是第一个提议作为Qubit候选者的人。这项工作有可能协助加速材料中的量子缺陷的高通量搜索，并在量子传感和量子计算中应用。
The discovery of atom-like spin emitters associated with defects in two-dimensional (2D) wide-bandgap (WBG) semiconductors presents new opportunities for highly tunable and versatile qubits. So far, the study of such spin emitters has focused on defects in hexagonal boron nitride (hBN). However, hBN necessarily contains a high density of nuclear spins, which are expected to create a strong incoherent spin-bath that leads to poor coherence properties of spins hosted in the material. Therefore, identification of new qubit candidates in other 2DWBG materials is necessary. Given time demands of $ab~initio$ methods, new approaches for rapid screening and calculation of identifying properties of suitable atom-like qubits are required. In this work, we present two new methods for rapid estimation of the zero-phonon line (ZPL), a key property of atomic qubits in WBG materials. First, this ZPL is calculated by exploiting Janak's theorem. For finite changes in occupation, we provide the leading-order estimate of the correction to the ZPL obtained using Janak's theorem, which is more rapid than the standard method ($Δ$SCF). Next, we also demonstrate an approach to converging excited states that is faster for systems with small strain than the standard approach used in the $Δ$SCF method. We illustrate these methods using the case of the singly negatively charged calcium vacancy in SiS$_2$, which we are the first to propose as a qubit candidate. This work has the potential to assist in accelerating the high-throughput search for quantum defects in materials, with applications in quantum sensing and quantum computing.
