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Dissertations / Theses on the topic 'The Defects of Structure'

Author: Grafiati

Published: 28 May 2022

Last updated: 31 July 2025

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1

Bagués, Salguero Núria. "Atomic and electronic structure of self-organized defects in epitaxial films of functional perovskite-type oxides." Doctoral thesis, Universitat Autònoma de Barcelona, 2017. http://hdl.handle.net/10803/405668.

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Les capes fines epitaxials d’òxids funcionals tipus perovskita (ABO3) presenten mecanismes d’acoblament d’intercara i de relaxació del desajust governats per un joc complex de graus de llibertat químics, electrònics i estructurals. Aquests mecanismes poden acomodar defectes, tals com dislocacions de desajust i parets de macla, que presenten una gran tendència a l’auto-organització amb escales característiques de desenes de nanòmetres. L’estructura de la xarxa en el nucli d’aquests defectes és diferent de la major part del material, i per tant pot ser considerat com una nano-fase amb propietats

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2

Hagon, J. P. "Localised defects in SiOsub(2)." Thesis, University of Newcastle Upon Tyne, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.356816.

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3

Roeder, H. "Defects and dynamics of modulated structure materials." Thesis, University of Oxford, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.375323.

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4

Józefowicz, Mikolaj Edward. "Structure and long-lived defects in polyanilines." The Ohio State University, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=osu1343400785.

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5

Lowe, A. J. "Photostructural changes and defects in amorphous materials." Thesis, University of Cambridge, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.355260.

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6

Höglund, Andreas. "Electronic Structure Calculations of Point Defects in Semiconductors." Doctoral thesis, Uppsala universitet, Fysiska institutionen, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7926.

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In this thesis point defects in semiconductors are studied by electronic structure calculations. Results are presented for the stability and equilibrium concentrations of native defects in GaP, InP, InAs, and InSb, for the entire range of doping conditions and stoichiometry. The native defects are also studied on the (110) surfaces of InP, InAs, and InSb. Comparing the relative stability at the surface and in the bulk, it is concluded that the defects have a tendency to migrate to the surface. It is found that the cation vacancy is not stable, but decomposes into an anion antisite-anion vacanc

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7

Höglund, Andreas. "Electronic structure calculations of point defects in semiconductors /." Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7926.

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8

Jokela, Slade Joseph. "Stability and structure of hydrogen defects in zinc oxide." Online access for everyone, 2006. http://www.dissertations.wsu.edu/Dissertations/Fall2006/s_jokela_122106.pdf.

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9

Li, Wensheng. "Dielectric properties and defects structure of lead tungstate crystal." HKBU Institutional Repository, 2000. http://repository.hkbu.edu.hk/etd_ra/222.

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10

Hunt, Damian. "A study of defects in diamond." Thesis, University of Oxford, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.302006.

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11

Jensen, Katharine Estelle. "Structure and Defects of Hard-Sphere Colloidal Crystals and Glasses." Thesis, Harvard University, 2013. http://dissertations.umi.com/gsas.harvard:11052.

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Colloidal particles provide convenient and useful building blocks for creating ordered and disordered structures with length scales on the order of a micrometer. These structures are useful materials in their own right, and also serve as excellent scale models for exploring properties of atomic materials that would otherwise be inaccessible to direct experiment. In this dissertation, we explore structure formation in hard-sphere colloidal systems using templated sedimentation techniques, and then use colloidal crystals and glasses formed in this way to study the development of extended defects

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12

DeLoach, Charles Alan 1960. "Analysis of plasma etch defects utilizing a comb test structure." Thesis, The University of Arizona, 1992. http://hdl.handle.net/10150/278211.

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Three metal compositions are patterned via plasma etching into comb structures. The comb structures have pitches of 4 μm, 5 μm, 7 μm and 12 μm, with a line width of 2 μm, on a field oxide of 8,000 Angstroms thickness, using <111> p-type substrates. These comb test structures have been used to determine the number of bridges, and thus the yield, of the metal compositions: pure aluminum, silicon(2%)-aluminum, and copper(0.5%)-silicon(2%)-aluminum. Bridge failures are photographed and classified according to the source of the defect. The defects due to plasma particles are used to determine a yie

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13

Wang, Xin. "Manipulating fibrin structure of hematomas enhances large bone defects healing." Thesis, Queensland University of Technology, 2016. https://eprints.qut.edu.au/100030/1/Xin_Wang_Thesis.pdf.

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Hematomas (blood clots) are known important factors in early stages of fracture repair. This project characterized the differences in hematomas between normal healing and delayed healing in bone defects. It was found that manipulation of the hematoma structure can significantly improve bone healing and result in significantly increased bone formation. This project will lead to the development of innovative treatment of large bone defects, fractures, and bone non-union.

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14

Hong, Liang, and 洪亮. "On nanoferroelectric domain structures and distributions of defects inferroelectrics." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2010. http://hub.hku.hk/bib/B44138763.

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15

Ahmad, S. A. "Theoretical studies of the structures of defects in silicon germanium and other crystals." Thesis, University of Surrey, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.354752.

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16

Gilbert, Mark R. "BCC metals in extreme environments : modelling the structure and evolution of defects." Thesis, University of Oxford, 2010. http://ora.ox.ac.uk/objects/uuid:d972d28d-5d2d-4392-8cf5-fc5728dc74f6.

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Designing materials for fusion applications is a very challenging problem, requiring detailed understanding of the behaviour of materials under the kinds of extreme conditions expected in a fusion environment. During the lifetime of fusion-reactor components, materials will be subjected to high levels of neutron irradiation, but must still perform effectively at high operating temperatures and under significant loading conditions. Body-centred cubic (bcc) transition metals are some of the most promising candidates for structural materials in fusion because of their relatively high density, whi

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17

Wiktor, Julia. "Identification of equilibrium and irradiation-induced defects in nuclear ceramics : electronic structure calculations of defect properties and positron annihilation characteristics." Thesis, Aix-Marseille, 2015. http://www.theses.fr/2015AIXM4050.

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Durant l'irradiation en réacteur la fission des atomes d'actinides entraine la création de grandes quantités de défauts, qui affecte les propriétés physiques et chimiques des matériaux dans le réacteur, en particulier les matériaux combustibles ou de structure. Une des méthodes non destructives pouvant être utilisées pour caractériser les défauts induits par irradiation, vides ou contenant les produits de fission, est la spectroscopie d'annihilation de positons (SAP). Cette technique expérimentale consiste à détecter le rayonnement généré lors de l'annihilation du paire électron-positon dans u

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18

Hong, Liang. "On nanoferroelectric domain structures and distributions of defects in ferroelectrics." Click to view the E-thesis via HKUTO, 2010. http://sunzi.lib.hku.hk/hkuto/record/B44138763.

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19

Zhao, Xiaofang, and 赵晓芳. "The influence of defects on the domain structure and properties of ferroelectrics." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2011. http://hub.hku.hk/bib/B47031608.

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20

Arita, Masashi. "Electron microscopy and structure models of defects in Nb-Ge superconductors /." [S.l.] : [s.n.], 1987. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=8288.

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21

Balachandran, Dinesh 1978. "First principles study of structure, defects and proton insertion in MnO₂." Thesis, Massachusetts Institute of Technology, 2001. http://hdl.handle.net/1721.1/8455.

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Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2001.<br>Includes bibliographical references (p. 99-102).<br>We present an extensive First Principles study of structure, defects and proton insertion in Mn02. It is shown that the paramagnetic extrapolations of spin-polarized results are essential to correctly reproduce pyrolusite as the ground state of Mn02. While many other structures are found to be near degenerate in energy with pyrolusite, no thermal disorder exists in the system up to several thousand degrees as the strong correlation of th

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22

Henman, G. S. "'Shake' defects and wood structure variations in British oaks (Quercus spp.)." Thesis, Bangor University, 1991. https://research.bangor.ac.uk/portal/en/theses/shake-defects-and-wood-structure-variations-in-british-oaks-quercus-spp(124e6162-d6f4-4e61-a985-ad5e4edef257).html.

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The overall aim was to gain information required for improvement of wood quality in British oaks (Quercus robur and petraea). Specific aims were 1) to investigate the nature and incidence of shake in British oaks; 2) to quantify variations in oak wood structure and properties, identifying which characteristics are under genetic control and which associated with growth rate; 3) to make prescriptions for selection and silviculture of oak, with a view to improving wood quality in future British crops. Site surveys (including soil analyses) of 42 woodlands were carried out. An index of severity wa

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23

Durose, Ken. "Structural defects in CdTe." Thesis, Durham University, 1986. http://etheses.dur.ac.uk/7020/.

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This thesis is primarily concerned with the characterisation of the native defects present in CdTe crystals grown from the vapour phase using two different methods. The principal characterisation techniques used were TEM, SEM and etching/optical microscopy. Crystal defects in bulk CdTe are of great importance since this material is in demand as a substrate for the epitaxial growth of Cd(_x)Hg(_1-x)Te for use in large area infra-red imaging devices. Large single crystals grown using the 'Durham' technique invariably contain first order twin boundaries lying on {111} planes and these are of the

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24

Gregory, Ruth Ann Watson. "Topological defects in cosmology." Thesis, University of Cambridge, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.292897.

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25

Vranch, Richard Leslie. "Defects in irradiated MOS structures." Thesis, University of Cambridge, 1985. https://www.repository.cam.ac.uk/handle/1810/252810.

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The MOS device is the basic switching element in modern integrated circuits, and its reliability is vital to the successful operation of electronic equipment. Exposure to ionising radiation seriously affects MOS devices because of charge trapping and the formation of defects at the silicon-silicon dioxide interface. After an introductory chapter on MOS devices and radiation effects, experiments are described which give information about the nature of the interface defects and how they interact with each other. A particular device current Irec is measured whose magnitude depends on the recombin

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26

Storozhenko, V. A., A. V. Myagkiy, and R. P. Orel. "Filtering of interference of inhomogeneous regular structure in thermal non-destructive control of cellular structures." Thesis, Eskisehir technical university, 2021. https://openarchive.nure.ua/handle/document/18954.

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Honeycomb constructions are the most widely used materials in contemporary aviation and space technology. They are the basis for the housings of practically all products of this sector, where reliability of all parts should meet the in-creased requirements. Special attention is paid to the quality of composite materials and to the absence of defects such as the places of adhesion failure (exfoliation) between the skin and the honeycomb filler. Therefore, increase in the efficiency and reliability of thermal flaw detection, based on in-depth analysis of the processes of detecting defects and de

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27

Laihonen, Sari J. "Polypropylene : Morphology, defects and electrical breakdown." Doctoral thesis, Stockholm, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-268.

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28

Teh, Evelyn Mei-lin. "Molecular defects and structure/function studies of proteins in reverse cholesterol transport." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape7/PQDD_0017/NQ57371.pdf.

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29

Lazanu, Andrei. "The power spectrum and bispectrum of inflation and cosmic defects." Thesis, University of Cambridge, 2016. https://www.repository.cam.ac.uk/handle/1810/256999.

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Much of the recent progress in cosmology has come from studying the power spectrum of the cosmic microwave background (CMB). The latest results from the Planck satellite confirmed that the inflationary paradigm with the $\Lambda$CDM six-parameter model provides a very good description of the observed structures in the Universe. Even so, additional parameters, such as cosmic defects, are still allowed by current observational data. Additionally, many of the inflationary models predict a significant departure from Gaussianity in the distribution of primordial perturbations. Higher order statisti

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30

Sung, Pil Kyung 1961. "Segregation and structure in continuously cast high carbon steel." Thesis, The University of Arizona, 1989. http://hdl.handle.net/10150/277066.

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After hot rolling, the presense of segregation in the center of wire-rod can lead to a nonuniform transformation, resulting in bands of martensite in the microstructure. This is considered to be a defect, called center-martensite, because it can cause cracks and breaks during wire drawing. To identify the mechanism for the formation of center-martensite in wire-rod, the structure, macrosegregation and microsegregation in unworked billets were characterized. Based on measurements of secondary dendrite arm spacings, cooling rates during solidification were estimated. It appears that the macroseg

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31

Zobelli, Alberto. "Electron beam generation and structure of defects in carbon and boron nitride nanotubes." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2007. http://nbn-resolving.de/urn:nbn:de:swb:14-1197988167199-13274.

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The nature and role of defects is of primary importance to understand the physical properties of C and BN single walled nanotubes. Transmission electron microscopy (TEM) is a well known powerful tool to study the structure of defects in materials. However, in the case of SWNTs, the electron irradiation of the TEM may knock out atoms. This effect may alter the native structure of the tube, and has also been proposed as a potential tool for nanoengineering of nanotubular structures. Here we develop a theoretical description of the irradiation mechanism. First, the anisotropy of the emission ener

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32

Nazar, Faizan Q. "Electronic structure of defects in the Thomas-Fermi-von-Weizsäcker model of crystals." Thesis, University of Warwick, 2017. http://wrap.warwick.ac.uk/91552/.

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In this thesis, we establish a locality property for solutions to the Thomas-Fermi-von Weizsäcker (TFW) equations. This is a system of coupled PDEs that models the ground state electron density corresponding to a given nuclear arrangement. The locality property is a pointwise stability estimate for the TFW equations, that demonstrates the exponential response of the electron density to a perturbation of the nuclei. We show that this result holds for the TFW when using either the Coulomb or the Yukawa potential to treat the interaction of charged particles. We then use the locality result to pr

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33

Atumi, Mohammed Khalifa. "First principles simulations of the structure and incorporation of point defects in diamond." Thesis, University of Newcastle upon Tyne, 2014. http://hdl.handle.net/10443/2447.

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Diamond is a radiation hard, a wide band-gap semiconductor, with high intrinsic carrier mobilities and high thermal-conductivity, allowing it to be used in extreme radiation environments, high temperatures and high power electronic devices. Additionally, based upon key defects, diamond has also recently emerged as a candidate material for a range of quantum-based applications including quantum information, single photon sources and high-sensitivity magnetometry. Importantly, the growth of diamond both in bulk and film form, has also radically improved over the past decade, so that use of high-

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34

Diallo, Ibrahima Castillo. "Theoretical and Experimental Analysis of Optical Properties of Defects in GaN:." VCU Scholars Compass, 2017. http://scholarscompass.vcu.edu/etd/4989.

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Using the Heyd-Scuseria-Ernzherof (HSE06) hybrid functional method along with photoluminescence experimental measurements, we analyze the properties of intrinsic defects such as vacancies, interstitials, antisites, and common complexes. By using configurational coordinate diagrams, we estimate the likelihood of defects to be radiative or non-radiative. Our calculations show that gallium vacancies exhibit a large magnetic moment in the neutral charge state and are most likely non-radiative. We also investigate the correlation between the observed infrared PL bands created in 2.5 MeV electron-ir

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35

Andersson, David. "From the Electronic Structure of Point Defects to Functional Properties of Metals and Ceramics." Doctoral thesis, Stockholm : Materialvetenskap, Materials Science and Engineering, KTH, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4309.

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36

Kumari, Anita. "Design Issues in Magnetic Field Coupled Array: Clock Structure, Fabrication Defects and Dipolar Coupling." Scholar Commons, 2011. http://scholarcommons.usf.edu/etd/3194.

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Even though silicon technology is dominant today, the physics (quantum electron tunneling effect), design (power dissipation, wire delays) and the manufacturing (lithography resolution) limitations of CMOS technology are pushed towards the scaling end. These issues motivated us towards a new paradigm that contributes to a continued advancement in terms of performance, density, and cost. The magnetic field coupled computing (MFC) paradigm, which is one of the regimes where we leverage and utilize the neighbor interaction of the nanomagnets to order the single-domain magnetic cells to perform co

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37

Edwards, A. R. "Defects and diffusion in garnet structured silicates." Thesis, University of Manchester, 1991. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.606285.

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38

Li, Yong <1985&gt. "Fracture Mechanics Investigation of Structures with Defects." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2013. http://amsdottorato.unibo.it/5946/1/li_yong_tesi.pdf.

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Fracture mechanics plays an important role in the material science, structure design and industrial production due to the failure of materials and structures are paid high attention in human activities. This dissertation, concentrates on some of the fractural aspects of shaft and composite which have being increasingly used in modern structures, consists four chapters within two parts. Chapters 1 to 4 are included in part 1. In the first chapter, the basic knowledge about the stress and displacement fields in the vicinity of a crack tip is introduced. A review involves the general methods of

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39

Li, Yong <1985&gt. "Fracture Mechanics Investigation of Structures with Defects." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2013. http://amsdottorato.unibo.it/5946/.

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Fracture mechanics plays an important role in the material science, structure design and industrial production due to the failure of materials and structures are paid high attention in human activities. This dissertation, concentrates on some of the fractural aspects of shaft and composite which have being increasingly used in modern structures, consists four chapters within two parts. Chapters 1 to 4 are included in part 1. In the first chapter, the basic knowledge about the stress and displacement fields in the vicinity of a crack tip is introduced. A review involves the general methods of

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40

Baniasadi, Fazel. "Structure Characterization and Electronic Properties Investigation of Two-Dimensional Materials." Diss., Virginia Tech, 2021. http://hdl.handle.net/10919/103904.

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This dissertation will have three chapters. In chapter one, a comprehensive review on defects in two dimensional materials will be presented. The aim of this review is to elaborate on different types of defects in two dimensional (2D) materials like graphene and transition metal dichalcogenides (TMDs). First, different types of point and line defects, e.g. vacancies, anti-sites, guest elements, adatoms, vacancy clusters, grain boundaries, and edges, in these materials are categorized in terms of structure. Second, interactions among defects are discussed in terms of their rearrangement for low

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41

Nedelkoski, Zlatko. "The atomic and spin-electronic structure of interfaces and extended structural defects in the Co-based full Heusler alloys." Thesis, University of York, 2017. http://etheses.whiterose.ac.uk/16736/.

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The atomic and spin-electronic structure of interfaces and extended structural defects in the Co-based full Heusler alloys is studied. Interfaces between a half-metallic Heusler alloy and metal or semiconductor are fundamental and determine the performance of spintronic devices such as spin valves or devices for spin injection applications. It is shown that for the Co2MnSi/Ag bulk-like terminated interfaces, the interfacial spin-polarisation significantly depends on the atomic plane termination. In addition, on the example of experimentally realised interface, part of a spin valve, it is demon

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42

Bîlteanu, Liviu. "Atomic scale simulation of hydrogen related defects in hydrogen implanted silicon - Smart Cut™ technology." Paris 11, 2010. http://www.theses.fr/2010PA112293.

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Le sujet de cette thèse est lié à l'étape d'implantation de la technologie Smart Cut™. Cette technologie utilise l'hydrogène pour transférer des couches de silicium sur des substrats isolants. Le transfert se fait par une fracture induite par la formation des défauts bidimensionnels appelés dans la littérature des plaquettes (en anglais « platelets »). Plus précisément, nous avons étudié dans le cadre de cette thèse les défauts qui apparaissent dans l'état post implantation et leur évolution de l'endommagement d'implantation vers l'état qui contient des plaquettes. L'étude est organisée en deu

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43

Worth, Nicholas Gower. "Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene." Thesis, University of Cambridge, 2018. https://www.repository.cam.ac.uk/handle/1810/274462.

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Enormous advances in computing power in recent decades have made it possible to perform accurate numerical simulations of a wide range of systems in condensed matter physics. At the forefront of this progress has been density functional theory (DFT), a very popular approach to tackling the complexity of quantum-mechanical systems that very often strikes a good balance between accuracy and tractability in light of the finite computational resources available to researchers. This thesis describes work utilising DFT methods to tackle two distinct problems. Firstly, the theoretical prediction of s

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44

Соловйова, Олександра Омелянівна, Александра Емельяновна Соловьева, and Oleksandra Omelianivna Soloviova. "Simulation of the Mechanism of Defect Structure Formation in Polycrystalline Indium Oxide Under Ion Irradiation." Thesis, Sumy State University, 2012. http://essuir.sumdu.edu.ua/handle/123456789/35411.

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The structural changes in polycrystalline indium oxide were studied before and after irradiation of samples, Xe+ ions with energy 140 and 300 keV, X-ray methods. Discovery, that irradiation leads to a change in the chemical composition of the oxide, accompanied by phase transformations. The main structure of the cubic oxide after irradiation contain macro and micro stresses, which depend on the energy irradiation. The increase in the relative integral intensity of radiation reflected from the planes of the cell on depth was observed. The maximum value observed at a depth of 1.5 m from the

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45

Kelly, Leah L. "Electronic Structure and Dynamics at Organic Semiconductor / Inorganic Semiconductor Interfaces." Diss., The University of Arizona, 2015. http://hdl.handle.net/10150/566997.

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In this dissertation, I present the results of my research on a prototypical interface of the metal oxide ZnO and the organic semiconductor C₆₀. I establish that the physics at such oxide / organic interfaces is complex and very different from the extensively investigated case of organic semiconductor / metal interfaces. The studies presented in this dissertation were designed to address and improve the understanding of the fundamental physics at such hybrid organic / inorganic interfaces. Using photoemission spectroscopies, I show that metal oxide defect states play an important role in det

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46

Brown, Paul D. "Structural defects in II-VI epitaxial layers." Thesis, Durham University, 1988. http://etheses.dur.ac.uk/6589/.

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This study has principally been concerned with the structural assessment of a range of II-VI epitaxial layers using the combined techniques of cross-sectional transmission electron microscopy and microdiffraction. Iodine reactive ion sputtering has been used for the final stage of sample preparation, and this has been shown to produce electron transparent foils with a greatly reduced artefactual defect content, as compared with samples prepared by argon ion milling.- The two conflicting conventions for the polarity determination of CdTe, as proposed by Warekois (1962) and Fewster (1983), have

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47

Port, Ruth Isabel. "Structural defects in MOVPE grown CdTe/GaAs." Thesis, Durham University, 1995. http://etheses.dur.ac.uk/5476/.

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This work presents a study of the character and distribution of structural defects in (00l)CdTe buffer layers grown on GaAs substrates by metal organic vapour phase epitaxy (MOVPE). These are of importance as hybrid substrates for the growth of Cd(_x)Hg(1-x)Te (CMT), a prominent infrared detector material. The 14.5% mismatch between CdTe and GaAs leads to a high-density of dislocations at the CdTe/GaAs interface, and threading through the layer. The presence of linear and planar defects is detrimental to the performance of CMT devices and it is desirable to reduce the density of dislocations t

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48

Watson, C. C. R. "Structural defects in CdTe and related materials." Thesis, Durham University, 1993. http://etheses.dur.ac.uk/5500/.

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This work is concerned with the characterisation and observation of structural defects in bulk crystals of CdTe and Cd(_0.96)Zn(_0.04)Te and epitaxial layers of Cd(_0.24)Hg(_0.76)Te, and the validation of appropriate characterisation techniques. The driving force behind this project being the use of Cd(_x)Hg(_1-x)Te as an infra-red detector material. The cathodoluminescence technique has been shown to be an excellent technique for both the qualitative and quantitative identification of structural defects in bulk CdTe and (Cd,Zn)Te. The temperature dependent CL contrast technique is developed a

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49

Bellou, Aikaterini. "Structural defects and properties of multicomponent materials." Pullman, Wash. : Washington State University, 2009. http://www.dissertations.wsu.edu/Dissertations/Fall2009/a_bellou_102909.pdf.

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Murillo, Navarro Diana Elisa. "Electronic structure calculations of defects in diamond for quantum computing : A study of the addition of dopants in the diamond structure." Thesis, Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-74268.

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Abstract:

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 bac

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