The Resource Ab initio computational applications of electronic structure and spectroscopic properties of bulk crystalline materials, Liaoyuan Wang

Ab initio computational applications of electronic structure and spectroscopic properties of bulk crystalline materials, Liaoyuan Wang

Label
Ab initio computational applications of electronic structure and spectroscopic properties of bulk crystalline materials
Title
Ab initio computational applications of electronic structure and spectroscopic properties of bulk crystalline materials
Statement of responsibility
Liaoyuan Wang
Creator
Contributor
Author
Subject
Genre
Language
eng
Summary
Boron-rich compounds and elemental boron have amazing chemical, physical and mechanical properties, but puzzling structures. The uncertain stoichiometric value of foreign elements in boron-rich compounds greatly influences the physical and chemical properties. To study this effect, pure elemental boron which has six allotropes (Ü-r-B12, Þ-B28, Ü-t-B51, Ý-r-B106, Ý-t-B190, and Ü-Ga type) reasonably becomes a suitable candidate. In this work, the electronic structures and spectroscopic properties [x-ray absorption near edge structure (XANES) and optical dielectric functions] of elemental boron were systematically studied using an ab initio orthogonalized linear combination of atomic orbitals (OLCAO) method. Based on available experimental data, the calculated electronic structure, dielectric functions and XANES spectra reproduce the experimental measurements very well. Electronic structures show that Ü-r-B12, Þ-B28, Ý-r-B106, B11C-CBC and B12O2 are indirect semiconductors; Ü-t-B51, Ý-t-B190 and Ü-Ga type boron are metallic or semi-metallic materials. Based on the electronic structures of Ü-Ga type and Ý-t-B190, they both probably have poor conductivity; however the mechanisms are very different: the density of states of Ü-Ga type shows that there is a pseudogap existing, while the band structure of Ý-t-B190 at the Fermi level shows very few flat states existing. By investigating the XANES spectra for a series of perfect icosahedra built up with different bond lengths, XANES spectra of icosahedra in crystal structure of Ü-r-B12, Þ-B28, Ü-t-B51, Ý-r-B106, and Ý-t-B190 all have three dominant characteristic peak features in the energy range of 195-215eV. This result was also observed in the ico-XANES spectra of B11C-CBC and B12O2 which are typical representatives in the family of boron-rich compounds. The low energy limit increases with the atomic number of the foreign atoms rising while the upper energy limit remains constant (215eV). Ico-XANES spectra show correlation between XANES and either bond length, crystal structure, or defects. In this work, a MAX phase material becomes a good candidate to study XANES spectrum since same type of phase has same crystal structure but different elements, and different phases consist of same type of elements but different crystal structures. XANES spectra of MAX phase materials [phase (211) and (312)] show correlations between XANES and either the element type, the 1st and 2nd nearest neighbors, or the crystal structure
http://bibfra.me/vocab/relation/advisor
YCj2T49U1MM
Cataloging source
UMK
http://library.link/vocab/creatorName
Wang, Liaoyuan
Degree
Ph.D.
Dissertation note
(Dept. of Physics and Astronomy and Dept. of Chemistry).
Dissertation year
2013.
Granting institution
University of Missouri-Kansas City,
Illustrations
illustrations
Index
no index present
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
  • theses
http://library.link/vocab/relatedWorkOrContributorName
Ching, Wai-Yim
http://library.link/vocab/subjectName
  • Electronic structure
  • Biomolecules
  • Spectrum analysis
Label
Ab initio computational applications of electronic structure and spectroscopic properties of bulk crystalline materials, Liaoyuan Wang
Instantiates
Publication
Note
  • "A dissertation in Physics and Chemistry."
  • Advisor: Wai-Yim Ching
  • Vita
Antecedent source
not applicable
Bibliography note
Includes bibliographical references (pages 116-128)
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier.
Color
black and white
Content category
text
Content type code
txt
Content type MARC source
rdacontent.
Contents
Introduction -- Theoretical methods -- Electronic structure and spectroscopic properties of elemental boron -- Electronic structure and spectroscopic properties of boron-rich compounds -- Electronic structure and spectroscopic properties of max phase materials -- Summary and future work
Control code
904403309
Dimensions
unknown
Extent
1 online resource (130 pages)
File format
one file format
Form of item
online
Level of compression
mixed
Media category
computer
Media MARC source
rdamedia.
Media type code
c
Other physical details
illustrations.
Quality assurance targets
not applicable
Specific material designation
remote
System control number
(OCoLC)904403309
System details
  • The full text of the dissertation is available as an Adobe Acrobat .pdf file; Adobe Acrobat Reader required to view the file
  • Mode of access: World Wide Web
Label
Ab initio computational applications of electronic structure and spectroscopic properties of bulk crystalline materials, Liaoyuan Wang
Publication
Note
  • "A dissertation in Physics and Chemistry."
  • Advisor: Wai-Yim Ching
  • Vita
Antecedent source
not applicable
Bibliography note
Includes bibliographical references (pages 116-128)
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier.
Color
black and white
Content category
text
Content type code
txt
Content type MARC source
rdacontent.
Contents
Introduction -- Theoretical methods -- Electronic structure and spectroscopic properties of elemental boron -- Electronic structure and spectroscopic properties of boron-rich compounds -- Electronic structure and spectroscopic properties of max phase materials -- Summary and future work
Control code
904403309
Dimensions
unknown
Extent
1 online resource (130 pages)
File format
one file format
Form of item
online
Level of compression
mixed
Media category
computer
Media MARC source
rdamedia.
Media type code
c
Other physical details
illustrations.
Quality assurance targets
not applicable
Specific material designation
remote
System control number
(OCoLC)904403309
System details
  • The full text of the dissertation is available as an Adobe Acrobat .pdf file; Adobe Acrobat Reader required to view the file
  • Mode of access: World Wide Web

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