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Computational Studies of Magneticall...
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The Florida State University.
Computational Studies of Magnetically Doped Semiconductor Nanoclusters.
紀錄類型:
書目-語言資料,手稿 : Monograph/item
正題名/作者:
Computational Studies of Magnetically Doped Semiconductor Nanoclusters./
作者:
Gutsev, Lavrenty Gennady.
面頁冊數:
1 online resource (170 pages)
附註:
Source: Dissertation Abstracts International, Volume: 78-11(E), Section: B.
標題:
Chemistry. -
電子資源:
click for full text (PQDT)
ISBN:
9781369863819
Computational Studies of Magnetically Doped Semiconductor Nanoclusters.
Gutsev, Lavrenty Gennady.
Computational Studies of Magnetically Doped Semiconductor Nanoclusters.
- 1 online resource (170 pages)
Source: Dissertation Abstracts International, Volume: 78-11(E), Section: B.
Thesis (Ph.D.)--The Florida State University, 2017.
Includes bibliographical references
Spin-polarized unrestricted density functional theory is used to calculate the molecular properties of magnetic semiconductor quantum dots doped with 3d-metal atoms. We calculate total energies of the low spin antiferromagnetically coupled states using a spin-flipping algorithm leading to the broken-symmetry states. Given the novel nature of the materials studied, we simulate experimental observables such as hyperfine couplings, ionization/ energies, electron affinities, first and second order polarizabilities, band gaps and exchange coupling constants. Specifically, we begin our investigation with pure clusters of (CdSe )16 and demonstrate the dependence of molecular observables on geometrical structures. We also show that the many isomers of this cluster are energetically quite closely spaced, and thus it would be necessary to employ a battery of tests to experimentally distinguish them. Next, we discuss Mn-doping into the cage (CdSe)9 cluster as well as the zinc-blende stacking type cluster (CdSe)36. We show that the local exchange coupling mechanism is ligand-mediated superexchange and simulate the isotropic hyperfine constants. Finally, we discuss a novel study where (CdSe)9 is doped with Mn or Fe up to a full replacement of all the Cd's and discuss the transition points for the magnetic behavior and specifically the greatly differing band-gap shifts. We also outline an unexpected pattern in the polarizability of the material as metals are added and compare our results with the results from theoretical studies of the bulk material.
Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2018
Mode of access: World Wide Web
ISBN: 9781369863819Subjects--Topical Terms:
593913
Chemistry.
Index Terms--Genre/Form:
554714
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Computational Studies of Magnetically Doped Semiconductor Nanoclusters.
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Source: Dissertation Abstracts International, Volume: 78-11(E), Section: B.
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Spin-polarized unrestricted density functional theory is used to calculate the molecular properties of magnetic semiconductor quantum dots doped with 3d-metal atoms. We calculate total energies of the low spin antiferromagnetically coupled states using a spin-flipping algorithm leading to the broken-symmetry states. Given the novel nature of the materials studied, we simulate experimental observables such as hyperfine couplings, ionization/ energies, electron affinities, first and second order polarizabilities, band gaps and exchange coupling constants. Specifically, we begin our investigation with pure clusters of (CdSe )16 and demonstrate the dependence of molecular observables on geometrical structures. We also show that the many isomers of this cluster are energetically quite closely spaced, and thus it would be necessary to employ a battery of tests to experimentally distinguish them. Next, we discuss Mn-doping into the cage (CdSe)9 cluster as well as the zinc-blende stacking type cluster (CdSe)36. We show that the local exchange coupling mechanism is ligand-mediated superexchange and simulate the isotropic hyperfine constants. Finally, we discuss a novel study where (CdSe)9 is doped with Mn or Fe up to a full replacement of all the Cd's and discuss the transition points for the magnetic behavior and specifically the greatly differing band-gap shifts. We also outline an unexpected pattern in the polarizability of the material as metals are added and compare our results with the results from theoretical studies of the bulk material.
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click for full text (PQDT)
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