激发态
量子位元
自旋跃迁
材料科学
自旋极化
过渡金属
自旋态
凝聚态物理
密度泛函理论
原子物理学
自旋(空气动力学)
掺杂剂
配位场理论
物理
离子
电子
量子
量子力学
化学
兴奋剂
生物化学
催化作用
热力学
作者
Longbing Shang,Qiaoling Chen,Weiguo Jing,Chong‐Geng Ma,Chang‐Kui Duan,Jiangfeng Du
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2022-08-02
卷期号:6 (8)
被引量:14
标识
DOI:10.1103/physrevmaterials.6.086201
摘要
Defect centers in solid-state materials have played an important role in the development of quantum information science as spin qubits. In recent years, many studies using optically detected magnetic resonance (ODMR) to manipulate the ground state spin of transition metal dopants have been reported. In this work, the tetrahedral ${d}^{2}$ and the octahedral ${d}^{3}$ transition metal ion systems are considered for the potential spin qubits, based on the ligand field theory and the basic requirements of general $\mathrm{\ensuremath{\Lambda}}$-type spin qubits. Then a computational scheme based on density functional theory is performed on the transition metal ligand structures $M{X}_{n}(M=\mathrm{V},\mathrm{Cr},\mathrm{Mn},\mathrm{Fe};X=\mathrm{N},\mathrm{O},\mathrm{C};\phantom{\rule{4pt}{0ex}}n=4, 6)$ in several typical hosts to analyze quantitatively their feasibility. The results on the charge transition levels, excitation, and excited-state structure relaxation energies of $M{X}_{n}$ show that some of them have the proper valence states to form the required ${d}^{2}$ or ${d}^{3}$ electronic systems and the appropriate excited-state level structure with the spin-selective transition. The results on the spontaneous emission lifetime show that the ${\mathrm{MnO}}_{4}$ structure is mostly suitable for spin polarization due to the fastest optical transition rates among these systems considered. Finally, some suggestions on determining potentially feasible systems activated by transition metal ions in solids are given.
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