First-principles calculations on strain tunable hyperfine Stark shift of shallow donors in Si

doi:10.1088/1674-1056/addeba

中国物理B ›› 2025, Vol. 34 ›› Issue (8): 87102-087102.doi: 10.1088/1674-1056/addeba

First-principles calculations on strain tunable hyperfine Stark shift of shallow donors in Si

Zi-Kai Zhou(周子凯)¹ and Jun Kang(康俊)^1,2,†

1 Beijing Computational Science Research Center, Beijing 100193, China;
2 Department of Physics, Beijing Normal University, Beijing 100875, China

收稿日期:2025-04-21 修回日期:2025-05-20 接受日期:2025-05-30 出版日期:2025-07-17 发布日期:2025-08-05
通讯作者: Jun Kang E-mail:jkang@csrc.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12393831 and 12088101).

First-principles calculations on strain tunable hyperfine Stark shift of shallow donors in Si

Zi-Kai Zhou(周子凯)¹ and Jun Kang(康俊)^1,2,†

1 Beijing Computational Science Research Center, Beijing 100193, China;
2 Department of Physics, Beijing Normal University, Beijing 100875, China

Received:2025-04-21 Revised:2025-05-20 Accepted:2025-05-30 Online:2025-07-17 Published:2025-08-05
Contact: Jun Kang E-mail:jkang@csrc.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12393831 and 12088101).

1. 2025-087102-SI.pdf(137KB)

摘要/Abstract

摘要： Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers. First-principles calculations on the hyperfine Stark shift of shallow donors are challenging since large supercells are needed to accommodate the delocalized donor wave functions. In this work, we investigated the hyperfine Stark shift and its strain tunability for shallow donors P and As in Si using the potential patching method based on first-principles density functional theory calculations. The good agreement between our calculations and experimental results confirms that the potential patching method is a feasible and accurate first-principles approach for studying wave-function-related properties of shallow impurities, such as the Stark shift parameter. It is further shown that the application of strain expands the range of hyperfine Stark shift and helps improve the response of shallow donor based qubit gates. The results could be useful for developing quantum computing architectures based on shallow donors in Si.

关键词: shallow donors, first-principles calculations, hyperfine interaction

Abstract: Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers. First-principles calculations on the hyperfine Stark shift of shallow donors are challenging since large supercells are needed to accommodate the delocalized donor wave functions. In this work, we investigated the hyperfine Stark shift and its strain tunability for shallow donors P and As in Si using the potential patching method based on first-principles density functional theory calculations. The good agreement between our calculations and experimental results confirms that the potential patching method is a feasible and accurate first-principles approach for studying wave-function-related properties of shallow impurities, such as the Stark shift parameter. It is further shown that the application of strain expands the range of hyperfine Stark shift and helps improve the response of shallow donor based qubit gates. The results could be useful for developing quantum computing architectures based on shallow donors in Si.

Key words: shallow donors, first-principles calculations, hyperfine interaction

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.55.-i (Impurity and defect levels) 31.30.Gs (Hyperfine interactions and isotope effects)

Zi-Kai Zhou(周子凯) and Jun Kang(康俊). First-principles calculations on strain tunable hyperfine Stark shift of shallow donors in Si[J]. 中国物理B, 2025, 34(8): 87102-087102.

Zi-Kai Zhou(周子凯) and Jun Kang(康俊). First-principles calculations on strain tunable hyperfine Stark shift of shallow donors in Si[J]. Chin. Phys. B, 2025, 34(8): 87102-087102.

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First-principles calculations on strain tunable hyperfine Stark shift of shallow donors in Si

First-principles calculations on strain tunable hyperfine Stark shift of shallow donors in Si

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