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Electronic structure calculations of defects in diamond for quantum computing: A study of the addition of dopants in the diamond structure
Luleå University of Technology, Department of Engineering Sciences and Mathematics. (Applied Physics, Division of Materials Science)
2019 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
Abstract [en]

When doing computations on the negatively (positively) charged NV-center in

diamond, the common procedure is to add (subtract) an electron from the system.

However, when using periodic boundary conditions, this addition/subtraction of an

electron from the supercell would result in a divergent electrostatic energy. So an

artificial background jellium charge of opposite charge that compensate the electronic

charge to make the supercell neutral is needed. This introduces further problems that

needs corrections. And this method is especially problematic for slab supercells, as the

compensating background charge leads to a dipole, which diverges as the vacuum

between the slab images increases. An alternative, recently proposed way of charging

the NV-center is to introduce electron donors/acceptors in the form of nitrogen/boron

atoms (at substitutional sites in the diamond lattice). In this way, we keep the

supercell/slab neutral, and avoid correction schemes. In this work we verify that the

addition of a substitutional nitrogen atom indeed has the same effect on the NV-center

as the more traditional method of adding an extra electron to the system. Further, we

investigate the effects of 1. Adding two substitutional nitrogen atoms to the system (3

nitrogen atoms in total, neutral supercell), 2. Adding a substitutional nitrogen atom and

an electron to the system (2 nitrogen atom in total, negatively charged supercell), 3.

Adding two electrons to the system (1 nitrogen atom, doubly negatively charged

supercell). Additionally, we investigate the addition of acceptor dopants (boron) in

order to analyze the effect on the electronic structure of the NV-center and diamond.

Place, publisher, year, edition, pages
2019. , p. 52
Keywords [en]
Density Functional Theory, Quantum computing, Diamond, Dopants, Quantum physics, NV color center
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-74268OAI: oai:DiVA.org:ltu-74268DiVA, id: diva2:1321521
Subject / course
Student thesis, at least 30 credits
Educational program
Materials Engineering, master's level (120 credits)
Presentation
2019-05-24, E239, 97187, Luleå, 11:30 (English)
Supervisors
Examiners
Available from: 2019-06-10 Created: 2019-06-08 Last updated: 2019-06-10Bibliographically approved

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Murillo Navarro, Diana Elisa
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CiteExportLink to record
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Citation style
  • apa
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