Electronic band structure equations and Fermi surface evolution from 2D materials to 3D layered superconducting compounds

Almutairi, Alanoud (2019) Electronic band structure equations and Fermi surface evolution from 2D materials to 3D layered superconducting compounds. PhD thesis, Queensland University of Technology.

Description

A simple approach for extracting the superconducting gap of materials from trendline fittings of key sections of their Electronic Band Structures (EBS), calculated using Density Functional Theory (DFT), is presented. The proposed approach works well for very different compositions, structure types and superconducting transition temperatures, indicating that it is robust, reliable and versatile. This approach provides many advantages in terms of required computational time and power, compared with similar information extracted from phonon dispersion calculations, making it accessible to wider DFT-computational chemistry and physics communities. The approach also identifies requirements for superconductivity and indirectly contributes towards understanding of superconductivity mechanisms.

Impact and interest:

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ID Code: 134414
Item Type: QUT Thesis (PhD)
Supervisor: Alarco, Jose, Farrell, Troy, & Lipton-Duffin, Josh
Additional Information: Executive Dean’s Commendation for Outstanding Doctoral Thesis Award
Keywords: Superconductivity, Electronic band structure, Density Functional Theory, Fermi surface, Phonon dispersions, Fermi level, Fermi energy, k-grid, effective masses, MgB2, EDCA
DOI: 10.5204/thesis.eprints.134414
Divisions: Past > QUT Faculties & Divisions > Science & Engineering Faculty
Past > Schools > School of Chemistry, Physics & Mechanical Engineering
Institution: Queensland University of Technology
Deposited On: 28 Nov 2019 07:31
Last Modified: 09 Dec 2020 04:10