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Dissertations / Theses on the topic 'Solids electronic structure'

Author: Grafiati

Published: 4 June 2021

Last updated: 2 February 2022

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1

Guo, G. Y. "Study of the electronic structures of layer-structure transition metal chalcogenides and their intercalation complexes." Thesis, University of Cambridge, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.233953.

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In this thesis, we present results of studies of the electronic band structures and related electronic properties of some layered transition metal chalcogenides and their intercalation complexes. The materials investigated include group VIIc transition metal dichalcogenides, and 2H-TaS<SUB>2</SUB> and its lithium-, lead-, and tin-intercalated complexes, as well as dihafnium sulphide and selenide. Both experimental measurements and theoretical elect'onic band structure calculations have been carried out. The types of measurements conducted consist of reflectivity measurements in the energy rang

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2

Kortus, Jens. "Electronic structure, magnetic ordering and phonons in molecules and solids." Doctoral thesis, Technische Universitaet Bergakademie Freiberg Universitaetsbibliothek "Georgius Agricola&quot, 2009. http://nbn-resolving.de/urn:nbn:de:swb:105-4440476.

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The present work gives an overview of the authors work in the field of electronic structure calculations. The main objective is to show how electronic structure methods in particular density functional theory (DFT) can be used for the description and interpretation of experimental results in order to enhance our understanding of physical and chemical properties of materials. The recently found superconductor MgB2 is an example where the electronic structure was the key to our understanding of the surprising properties of this material. The experimental confirmation of the predicted electronic

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3

Kortus, Jens. "Electronic structure, magnetic ordering and phonons in molecules and solids." Doctoral thesis, [S.l. : s.n.], 2003. http://deposit.ddb.de/cgi-bin/dokserv?idn=969764359.

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4

Allan, N. L. "Electronic structure of molecules and chemically bonded solids in momentum space." Thesis, University of Oxford, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.371504.

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5

McInnes, Duncan A. "A tight binding model in k-space : applications." Thesis, University of Oxford, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.303609.

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6

Magyari-Köpe, Blanka. "Structural stability of solids from first principles theory." Doctoral thesis, KTH, Physics, 2002. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3366.

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7

Clement, Marjory Carolena. "In Pursuit of Local Correlation for Reduced-Scaling Electronic Structure Methods in Molecules and Periodic Solids." Diss., Virginia Tech, 2021. http://hdl.handle.net/10919/104588.

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Over the course of the last century, electronic structure theory (or, alternatively, computational quantum chemistry) has grown from being a fledgling field to being a ``full partner with experiment" [Goddard textit{Science} textbf{1985}, textit{227} (4689), 917--923]. Numerous instances of theory matching experiment to very high accuracy abound, with one excellent example being the high-accuracy textit{ab initio} thermochemical data laid out in the 2004 work of Tajti and co-workers [Tajti et al. textit{J. Chem. Phys.} textbf{2004}, textit{121}, 11599] and another being the heats of formation

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8

Brandenburg, Jan Gerit [Verfasser]. "Development and Application of Electronic Structure Methods for Noncovalent Interactions in Organic Solids / Jan Gerit Brandenburg." Bonn : Universitäts- und Landesbibliothek Bonn, 2015. http://d-nb.info/119893350X/34.

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9

Hunold, Oliver [Verfasser], Jochen M. [Akademischer Betreuer] Schneider, and Paul H. [Akademischer Betreuer] Mayrhofer. "Synthesis, electronic structure, elastic properties, and interfacial behavior of icosahedral boron-rich solids / Oliver Hunold ; Jochen Michael Schneider, Paul H. Mayrhofer." Aachen : Universitätsbibliothek der RWTH Aachen, 2017. http://d-nb.info/1162498196/34.

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10

Schmechel, Roland. "Einfluß von Strukturstörungen auf die optischen und elektronischen Eigenschaften von borreichen Festkörpern mit Ikosaederstruktur - Influence of structure defects on optical and electronic properties of icosahedral boron rich solids." Gerhard-Mercator-Universitaet Duisburg, 2001. http://www.ub.uni-duisburg.de/ETD-db/theses/available/duett-06012001-114802/.

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Boron and boron rich solids are known to have a high concentration on intrinsic structural imperfections. From known structure data of real crystals and known band structure calculations of perfect ideal crystals a correlation between intrinsic structure defect concentration and electron deficit in the valence band is concluded. This correlation forms the basis for the following theses: 1. The electron deficit in the valence band of a perfect crystal is the driving force for the intrinsic structure defects in a real crystal. 2. The small electron deficit becomes compensated by the structure de

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11

Wright, Helen Elizabeth. "Studies of the electronic structure of metals and alloys by electron spectroscopy." Thesis, University of Liverpool, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.329397.

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12

Newell, Mark Alistair. "Physical and electronic structure of simple metal systems studied by electron spectroscopy." Thesis, University of Liverpool, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.333499.

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13

Formstone, Carl. "Electronic structure of intercalation compounds." Thesis, University of Oxford, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.276842.

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14

Moody, Aidan G. "The electronic structure of diazabutadiene complexes." Thesis, University of Oxford, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.389183.

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15

Bush, Ian J. "The electronic structure of disordered materials." Thesis, University of Oxford, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.334224.

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16

Charlesworth, Jason. "Electronic structure of metal-semiconductor interfaces." Thesis, University of Cambridge, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239738.

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17

Crain, Jason. "Pressure-induced structural and electronic effects in solids." Thesis, University of Edinburgh, 1993. http://hdl.handle.net/1842/10869.

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A series of detailed experimental and computational studies on aspects of pressure-induced phase transitions in solids is described. The emphasis is on the nature of such transitions in tetrahedral semiconductors. It is found that the materials investigated exhibit previously unreported and very complex behaviour which is related to the structural transition. New high-pressure diffraction evidence suggests that the crystallographic structures of several III-V semiconductors are not in agreement with those suggested either by prior experimentation or total energy calculation. The high-pressure

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18

Wright, Timothy Grahame. "Studies of some gas-phase oxidation reactions using electron spectroscopy and the electronic structure of some small molecules." Thesis, University of Southampton, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358873.

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19

Jones, R. E. "Electronic processes in electroluminescent device structures." Thesis, Durham University, 1986. http://etheses.dur.ac.uk/7031/.

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Electronic processes in two different electroluminescent device structures, the forward biassed metal/thick insulator/semiconductor (MIS) diode and the high field metal/insulator/metal (MIM) panel, are investigated. Models are produced to explain the behaviour of two particular MIS systems which have been studied experimentally. One of these systems is the Au/cadmium stearate/n-GaP structure, where the insulator is deposited using Langmuir-Blodgett (LB) technology. The other is the Au/i-ZnS/n-ZnS structure. In the MIS devices electroluminescence occurs as a result of the recombination of elect

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20

Oloumi, Mahmoud. "Electronic structure and band offsets in semiconductor heterostructures." Thesis, Cardiff University, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.314685.

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21

Blyth, Robert I. R. "Bulk and surface electronic structure of rare earth metals." Thesis, University of Liverpool, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.316767.

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The basic properties of the rare earth metals, including single crystal growth, crystal and magnetic structures, and the relationship between electronic and magnetic structure, are reviewed. The problems encountered by the theoretical treatment of the partially occupied, but highly localised, lanthanide 4f levels as bands are discussed, and bandstructure calculations presented for the hexagonal close-packed rare earths. These are compared with available experimental and theoretical data. It is suggested that the exchange-splitting of the lanthanide valence bands may well persist in the paramag

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22

Bass, Julian M. "Electronic structure and band offsets of silicon-germanium superlattices." Thesis, Cardiff University, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.316322.

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23

Brooks, Neal John. "The electronic and physical structure of copper palladium alloys." Thesis, University of Liverpool, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.320609.

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24

Fowles, Paul Stephen. "The electronic structure of metals studied by Auger spectroscopy." Thesis, University of Liverpool, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.279693.

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25

Ogborne, Darren Michael. "The structure and electronic properties of thallium-based superconductors." Thesis, University of Southampton, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239651.

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26

Dolgos, Michelle Renee. "Studies of the electronic and crystal structures of extended inorganic solids." Columbus, Ohio : Ohio State University, 2009. http://rave.ohiolink.edu/etdc/view.cgi?acc%5Fnum=osu1245331414.

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27

Tsutsumi, Jun'ya. "Solid-state structures and electronic properties of organic molecules fabricated by connecting electron donor and acceptor components." 京都大学 (Kyoto University), 2009. http://hdl.handle.net/2433/124380.

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28

Dou, Yusheng. "The electronic structure of cadmium oxides studied by photoemission spectroscopy." Thesis, University of Oxford, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.389218.

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29

Pigram, David Dennis. "The electronic structure of the ferromagnets cobalt and cobalt disulphide." Thesis, University of Cambridge, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.306516.

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30

Padmore, T. S. "Angle-resolved photoemission from solid surfaces using multichannel detection." Thesis, University of Manchester, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.377666.

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31

Marino, Andrea. "Ultrafast investigation of electronic and structural dynamics in photomagnetic molecular solids." Thesis, Rennes 1, 2015. http://www.theses.fr/2015REN1S037/document.

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La capacité de photo-commuter les propriétés physico-chimiques des matériaux fonctionnels grâce à des transitions de phase induites par la lumière, ouvre des perspectives fascinantes pour diriger un matériau vers un nouvel état hors équilibre thermique. Cependant, il est fondamental de comprendre tous les phénomènes élémentaires, habituellement cachés dans une moyenne statistique lors des transformations à l'équilibre. Les études résolues en temps représentent une approche unique pour accéder à l'évolution des différents degrés de liberté du système et connaître les processus élémentaires mis

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32

Ellis, A. M. "Some studies of the electronic structure of small molecules and solid metal oxides." Thesis, University of Southampton, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.233926.

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33

Birkett, M. J. "Opto-electronic studies of semiconductor tunnelling structures and quantum wells." Thesis, University of Sheffield, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.267179.

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34

Erslev, Peter Tweedie 1979. "The electronic structure within the mobility gap of transparent amorphous oxide semiconductors." Thesis, University of Oregon, 2010. http://hdl.handle.net/1794/10566.

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xix, 142 p. : ill. (some col.) A print copy of this thesis is available through the UO Libraries. Search the library catalog for the location and call number.<br>Transparent amorphous oxide semiconductors are a relatively new class of materials which show significant promise for electronic device applications. The electron mobility in these materials is at least ten times greater than that of the current dominant material for thin-film transistors: amorphous silicon. The density of states within the gap of a semiconductor largely determines the characteristics of a device fabricated from it.

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35

Lee, Myoung Ho. "Electronic and structure studies of Gd/W and Y/W thin films." Thesis, University of Liverpool, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.264277.

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36

Lague, Stephen Brian. "The structural and electronic properties of some liquid semiconductors." Thesis, University of Bristol, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.336931.

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37

Warren, Rachel Frances. "Optical, electronic and structural properties of metal halide intercalates." Thesis, University of Cambridge, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.333365.

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38

Hall, David Oakley. "Calculations of the electronic structure and optical properties of strained II-VI superlattices." Thesis, Durham University, 1991. http://etheses.dur.ac.uk/1549/.

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39

Kervern, Gwendal. "High-resolution solid-state NMR of paramagnetic molecules." Lyon, École normale supérieure (sciences), 2008. http://www.theses.fr/2008ENSL0483.

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Cette thèse porte sur la RMN haute résolution de composés paramagnétiques solides. Elle présente de nouvelles méthodes permettant d'obtenir de tels spectres, ainsi que l'exploitation des spectres ainsi obtenus pour la caractérisation structurale de complexes paramagnétiques. Nous avons dans un premier temps développé des méthodes qui permettent de surmonter les difficultés liées au paramagnétisme. Ces méthodes inclues du transfert d'aimantation par recouplage dipolaire, l'adaptation d'impulsions adiabatiques pour les solides en rotation à très haute vitesse et la compréhension des phénomènes m

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40

Owen, Michael Paul. "Electron tunnelling in metal-oxide-silicon structures." Thesis, University of Cambridge, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.386759.

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41

Zianni, X. "Electrons and phonons in low-dimensional semiconductor structures." Thesis, University of Warwick, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.387393.

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42

ZHONG, JIAN-XIN. "Electrons dans les systemes quasiperiodiques : spectre d'energie et dynamique." Cergy-Pontoise, 1995. http://www.theses.fr/1995CERG0009.

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Nous etudions les proprietes spectrales et la diffusion quantique dans diverses structures quasiperiodiques dans le cadre d'un hamiltonien de liaisons fortes. Nous developpons une approche par groupe de renormalisation (g. R. ) pour calculer la fonction de green de chaines quasiperiodiques 1d. Une nouvelle analyse par g. R. Est introduite pour le pavage octogonal 2d, qui ameliore des resultats plus anciens. Nous prouvons une relation entre le comportement d'echelle de la mesure du spectre et celui de la fonction de green. La diffusion quantique est egalement etudiee dans differents systemes qu

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43

Edwards, Gerard. "Electron and hole states in low dimensional structures." Thesis, University of Exeter, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.305593.

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44

Holmes, Daniel John. "Surface structure determination by surface extended X-ray absorption fine structure and low energy electron diffraction." Thesis, University of Liverpool, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.235773.

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45

Dugdale, Stephen Brian. "A new approach to positron annihilation fermiology : the electronic structure of chromium, yttrium and gadolinium." Thesis, University of Bristol, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.319141.

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46

Waldecker, Lutz [Verfasser]. "Electron-Lattice Interactions and Ultrafast Structural Dynamics of Solids / Lutz Waldecker." Berlin : Freie Universität Berlin, 2016. http://d-nb.info/1102197173/34.

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47

North, Stephen Michael. "Electronic structure of GaSb/GaAs and Si/Ge quantum dots." Thesis, University of Newcastle Upon Tyne, 2001. http://hdl.handle.net/10443/551.

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There are significant differences between experiment and theoretical calculations of the electronic structure of GaSb/GaAs self-assembled quantum dots. Using a multi-band effective mass approximation it is shown that the influence of size and geometry of quantum dots has little or no effect in determining the hydrostatic strain. Furthermore, the valenceband ground state energies of the quantum dots studied are surprisingly consistent. This apparent paradox attributed to the influence of biaxial strain in shaping the heavy-hole and light-hole potentials. Consequently, it is shown that a simple,

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48

Gorelov, Vitaly. "Quantum Monte Carlo methods for electronic structure calculations : application to hydrogen at extreme conditions." Thesis, université Paris-Saclay, 2020. http://www.theses.fr/2020UPASF002.

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Le problème de la métallisation de l'hydrogène, posé il y a près de 80 ans, a été désigné comme la troisième question ouverte en physique du XXIe siècle. En effet, en raison de sa légèreté et de sa réactivité, les informations expérimentales sur l'hydrogène à haute pression sont limitées et extrêmement difficiles à obtenir. Il est donc essentiel de mettre au point des méthodes précises pour guider les expériences. Dans cette thèse, nous nous concentrons sur l'étude de la structure électronique, y compris les phénomènes d'état excité, en utilisant les techniques de Monte Carlo quantique (QMC).

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49

Edström, Alexander. "Theoretical Magnet Design : From the electronic structure of solid matter to new permanent magnets." Licentiate thesis, Uppsala universitet, Materialteori, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-231810.

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A good permanent magnet should possess a large saturation magnetisation (Ms), large mag- netocrystalline anisotropy energy (MAE) and a high Curie temperature (TC). A difficult but important challenge to overcome for a sustainable permanent magnet industry is to find novel magnetic materials, exhibiting a large MAE, without the use of scarcely available elements such as rare-earth metals. The purpose of this thesis is to apply computational methods, including density functional theory and Monte Carlo simulations, to assess the three above mentioned permanent magnet properties and in particular

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50

Saunders, Martin. "Measurement of low-order structure factors by Convergent Beam Electron Diffraction." Thesis, University of Bath, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.359247.

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This thesis describes the development and testing of a new technique for the measurement of structure factors based on the matching of theoretical calculations with experimental, energy-filtered zone-axis Convergent Beam Electron Diffraction (CBED) patterns. The sum-of-squares difference between a set of experimental diffraction intensities and a theoretical calculation is minimised by varying a set of low-order structure factors until a best fit is obtained. The basic theory required for the simulation of zone-axis CBED patterns is given. Additional theory is developed specifically for the pa

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