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Electronic Structure and Transport i...

Mustafa, Jamal Ibrahim.

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Electronic Structure and Transport in Solids from First Principles.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Electronic Structure and Transport in Solids from First Principles./
作者:	Mustafa, Jamal Ibrahim.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2016,
面頁冊數:	125 p.
附註:	Source: Dissertation Abstracts International, Volume: 78-07(E), Section: B.
Contained By:	Dissertation Abstracts International78-07B(E).
標題:	High temperature physics. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10192290
ISBN:	9781369558760

Electronic Structure and Transport in Solids from First Principles.
Mustafa, Jamal Ibrahim.

Electronic Structure and Transport in Solids from First Principles. - Ann Arbor : ProQuest Dissertations & Theses, 2016 - 125 p.

Source: Dissertation Abstracts International, Volume: 78-07(E), Section: B.

Thesis (Ph.D.)--University of California, Berkeley, 2016.

The focus of this dissertation is the determination of the electronic structure and trans- port properties of solids. We first review some of the theory and computational methodology used in the calculation of electronic structure and materials properties. Throughout the dissertation, we make extensive use of state-of-the-art software packages that implement density functional theory, density functional perturbation theory, and the GW approximation, in addition to specialized methods for interpolating matrix elements for extremely accurate results. The first application of the computational framework introduced is the determination of band offsets in semiconductor heterojunctions using a theory of quantum dipoles at the interface. This method is applied to the case of heterojunction formed between a new metastable phase of silicon, with a rhombohedral structure, and cubic silicon. Next, we introduce a novel method for the construction of localized Wannier functions, which we have named the optimized projection functions method (OPFM). We illustrate the method on a variety of systems and find that it can reliably construct localized Wannier functions with minimal user intervention. We further develop the OPFM to investigate a class of materials called topological insulators, which are insulating in the bulk but have conductive surface states. These properties are a result of a nontrivial topology in their band structure, which has interesting effects on the character of the Wannier functions. In the last sections of the main text, the noble metals are studied in great detail, including their electronic properties and carrier dynamics. In particular, we investigate, the Fermi surface properties of the noble metals, specifically electron-phonon scattering lifetimes, and subsequently the transport properties determined by carriers on the Fermi surface. To achieve this, a novel sampling technique is developed, with wide applicability to transport calculations. Additionally, the generation and transport of hot carriers is studied extensively. The distribution of hot carriers generated from the decay of plasmons is explored over a range of energy, and the transport properties, particularly the lifetimes and mean-free-paths, of the hot carriers are determined. Lastly, appendices detailing the implementation of the algorithms developed in the work is presented, along with a useful derivation of the electron-plasmon matrix elements.

ISBN: 9781369558760Subjects--Topical Terms:

3192580
High temperature physics.

Electronic Structure and Transport in Solids from First Principles.
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