阻挫三角分子磁体中自旋态的电调控
Electric control of spin states in frustrated triangular molecular magnets
AI总结：
本研究针对阻挫三角分子磁体的自旋-电耦合特性，通过第一性原理计算{V₃}分子的自旋诱导电荷再分布，推广了C₃对称三角自旋1/2分子的耦合强度计算方法并应用于{V₁₅}，为量子信息处理中的自旋态电调控提供理论支撑。
摘要：
阻挫三角分子磁体是一类极为重要的磁性分子，由于不存在反演对称性，外电场可直接与表征其基态的自旋手性发生耦合。这类分子磁体中的自旋-电耦合提供了一种高效、快速的自旋态操控手段，使其成为量子信息处理领域极具潜力的候选材料。自旋-电耦合的效率取决于这些分子手性基态之间的电偶极耦合作用。本文中，我们报道了对{V₃}三角磁性分子中自旋-电耦合的第一性原理计算研究。我们明确计算了磁中心内由自旋诱导的电荷再分布，该效应是产生自旋-电耦合的原因。此外，我们将自旋-电耦合强度的计算方法推广至任意具有C₃对称性的三角自旋1/2分子，并将其应用于计算{V₁₅}分子磁体的耦合强度。
英文摘要：
Frustrated triangular molecular magnets are a very important class of magnetic molecules since the absence of inversion symmetry allows an external electric field to couple directly with the spin chirality that characterizes their ground state. The spin-electric coupling in these molecular magnets leads to an efficient and fast method of manipulating spin states, making them an exciting candidate for quantum information processing. The efficiency of the spin-electric coupling depends on the electric dipole coupling between the chiral ground states of these molecules. In this paper, we report on first-principles calculations of spin-electric coupling in $\{V_3\}$ triangular magnetic molecule. We have explicitly calculated the spin-induced charge redistribution within the magnetic centers that is responsible for the spin-electric coupling. Furthermore, we have generalized the method of calculating the strength of the spin-electric coupling to calculate any triangular spin 1/2 molecule with $C_3$ symmetry and have applied it to calculate the coupling strength in $\{V_{15}\}$ molecular magnets.
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