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Relevant bibliographies by topics / 71.15.Mb - Density functional theory, local density approximation, gradient and other corrections

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Academic literature on the topic '71.15.Mb - Density functional theory, local density approximation, gradient and other corrections'

Author: Grafiati

Published: 4 June 2021

Last updated: 15 February 2022

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Journal articles on the topic "71.15.Mb - Density functional theory, local density approximation, gradient and other corrections"

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Anua, N. Najwa, R. Ahmed, A. Shaari, Ul Haq Bakhtiar, and Mazmira Binti Mohamad. "DFT Investigations of the Optical Properties of Gallium Arsenide." Advanced Materials Research 895 (February 2014): 429–38. http://dx.doi.org/10.4028/www.scientific.net/amr.895.429.

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Gallium Arsenide (GaAs) because of having unique characteristics like direct band gap, higher electron mobility and saturated electron velocity etcetera, has wide applications specifically in optoelectronic devices. In this research work we present a comprehensive density functional theory (DFT) based first principles study of optical properties of GaAs. Exchange correlation functional (XC) play a key role in the DFT investigations. A comparative study of the optical properties is presented based upon local density approximation (LDA) by Perdew and wang, Perdew-Burke-Ernzerhof parameterized ge

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Dissertations / Theses on the topic "71.15.Mb - Density functional theory, local density approximation, gradient and other corrections"

1

Shi, Hongting. "Defect structure and optical properties of alkaline earth fluorides." Doctoral thesis, [S.l.] : [s.n.], 2007. http://deposit.ddb.de/cgi-bin/dokserv?idn=984572015.

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2

Yi, Zhijun. "Ab-initio Study of Semi-conductor and Metallic Systems: from Density Functional Theory to Many Body Perturbation Theory." Doctoral thesis, 2010. https://repositorium.ub.uni-osnabrueck.de/handle/urn:nbn:de:gbv:700-201002115394.

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Substitutional dopants in III-V semi-conductors, such as Si atoms in GaAs, are of great interest for the applications in transistors, Schottky diodes, and doping super-lattices which have been widely employed to control the electrical properties of semi-conductors. Although Si doped GaAs systems have been intensively investigated theoretically and experimentally in the last several decades, some properties are still debated. In order to give a further explanation of Si doped GaAs systems, we systematically studied DX center in bulk GaAs and in GaAs(110), as well as the relative stabilities

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3

Prinz, Manuel. "X-ray spectroscopic and magnetic investigations of selected manganese-containing molecularhigh-spin complexes." Doctoral thesis, 2009. https://repositorium.ub.uni-osnabrueck.de/handle/urn:nbn:de:gbv:700-2009071011.

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The presented thesis includes investigations to fully characterize the electronic structure and magnetic properties ofselected manganese containing high-spin molecules by means of various X-ray spectroscopic, magnetic and theoretical methods. The investigations on the Mn4 star-shaped molecule havelead to a number of interesting results. Magneto-chemical studies exhibit very weak exchange coupling constantsbetween the four Mn(II) ions, leading to complicated low lying states in which the ground state is not well separated, resulting from a dominant weak ferromagnetic coupling and a giant moment

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Greuling, Andreas. "Ab-initio-Untersuchungen von Oberflächen- und Bulksystemen." Doctoral thesis, 2010. https://repositorium.ub.uni-osnabrueck.de/handle/urn:nbn:de:gbv:700-201012216754.

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In dieser Arbeit setzen wir ab-initio-Methoden zur Untersuchung einiger Oberflächensysteme und eines Bulksystems ein. Im Wesentlichen greifen wir hierbei auf die Dichtefunktionaltheorie (DFT) und die GW-Approximation (GWA) im Rahmen der Vielteilchenstörungstheorie zurück. Wir nutzen diese Methoden um die Adsorption von TMA auf der Rutil TiO2-Oberfläche zu untersuchen, optische Spektren von TiO2 zu berechnen und um die Adsorption von [7]-HCA auf der Calcit(10-14)-Oberfläche zu verstehen. Weiterhin beschäftigen wir uns intensiv mit PTCDA auf Ag(111), welches mit einer chemisch kontaktierten STM-

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