Search for dissertations about: "tight binding method"

Showing result 1 - 5 of 24 swedish dissertations containing the words tight binding method.

2. 1. Tight-Binding Modelling of Deep Eutectic Solvent-Based Lithium Battery Electrolytes

   Author : Mirna Alhanash; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; xTB; tight-binding; deep eutectic solvent; electrolyte.;

   Abstract : In recent years, there has been a growing interest in utilizing liquid electrolytes such as deep eutectic solvents (DES) as electrolytes for lithium batteries, owing to their numerous advantageous properties, including ease of preparation, tunability, wide electrochemical stability windows, and low vapor pressures. However, an aspect that remains poorly understood is the intricate relationship between the local structural symmetry, entropy, and the macroscopic properties of DES electrolytes. READ MORE

4. 2. Theoretical studies on one-, two- and three-dimensional carbon structures

   Author : Mattias Hjort; Linköpings universitet; []
   Keywords : Tight binding; Hückel; Fullerenes; graphite; Anderson localization; transfer matrix;

   Abstract : This thesis deals with electronic structure calculations in large carbon based materials, Especially graphite like structures have been studied. For this the tight binding method together with more sophisticated quantum chemical methods has been utilised. READ MORE

5. 3. Electronic Structure of Some Zincblende Semiconductor Surfaces

   Author : Yousef Omar Khazmi; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; CdTe; valence band; InP; tight-binding; core level; superlattice; surface; Green s function; adsorbates; semiconductor; GaAs; photoemission; electronic structure;

   Abstract : The main aim of this thesis is to study and understand the surface electronic structure of compound semiconductors (ex. GaAs, InP, ..etc. READ MORE

6. 4. Computational Studies of Metal Clusters and Carbon Nanotubes

   Author : Anders Börjesson; Högskolan i Borås; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; carbon nanotube; metal clusters; nanotubesmetal junction; melting temperatures; nanotechnology; molecular dynamics; monte carlo; tight binding; atomistic simulations; Energi och material;

   Abstract : Carbon nanotubes constitute a promising candidate material in the realisation of nanoscaled electronics. This requires the ability for systematic production of carbon nanotubes with certain properties. This is called selective carbon nanotube growth. READ MORE

7. 5. Electronic and optical properties of conducting polymers from quantum mechanical computations

   Author : Amina Mirsakiyeva; Anna Delin; Igor Zozoulenko; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; DFT; Car-Parrinello molecular dynamics; CPMD; tigh-binding; poly 3; 4-ethylenedioxythiophene ; PEDOT; selenium; PEDOS; tellurium; PEDOTe; poly p-phenylene ; poly para-phenylene ; poly 1; 4-phenylene ; naphthobischalcogenadiazoles; Fysik; Physics;

   Abstract :     Conductive polymers are also known as "organic metals" due to their semiconducting properties. They are found in a wide range of applications in the field of organic electronics. However, the growing number of experimental works is not widely supported with theoretical calculations. READ MORE