Ab initio calculation of the equilibrium quantum state for a hole qubit and the electrostatic characteristics of the B:Si system
| Autor: | A. N. Chibisov, M. A. Chibisova |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Spin states Ab initio Charge density Acceptor Molecular physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Modeling and Simulation Qubit Atom Physics::Atomic and Molecular Clusters Energy level Density functional theory Electrical and Electronic Engineering |
| Zdroj: | Journal of Computational Electronics. 20:1959-1963 |
| ISSN: | 1572-8137 1569-8025 |
| DOI: | 10.1007/s10825-021-01755-y |
| Popis: | In this work, using density functional theory, the behavior of a boron acceptor in bulk silicon is studied. Calculations are performed in order to analyze the quantum state of the hole qubit and the electrostatic characteristics of the bulk B:Si system. For the first time, it is shown that the |0 > hole spin state with $$m_{Z} = + 1$$ (spin up orientation) mostly corresponds to the $$m = + \frac{1}{2}; + \frac{3}{2}$$ energy states in the band structure. Implantation of a boron atom causes the charge density of the Si–B bond with the nearest silicon atom to increase, reaching a maximum at the boron atom. This effect causes an increase in the electrostatic potential at the Si and B atoms of 7.33 and 2.16 eV, respectively. These results are very important and promising for the physics of solid-state quantum computers. |
| Databáze: | OpenAIRE |
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