Use this URL to cite or link to this record in EThOS:
Title: Computer simulation of pressure effects in tetravalent materials
Author: Kelsey, Alasdair
Awarding Body: University of Edinburgh
Current Institution: University of Edinburgh
Date of Award: 1998
Availability of Full Text:
Access from EThOS:
Full text unavailable from EThOS. Please try the link below.
Access from Institution:
Ab initio electronic structure calculations within the density functional formalism have been performed to study the behaviour of various types of bonding under pressure. Primarily covalent bonding is studied in the III-V semiconductor materials GaAs and InSb by studying their sequence of phase transitions under pressure. The stability of a new phase of GaAs is reported. Calculations on the more ionic copper halides have also been performed. The effect of directional bonding on the ease with which the lowest energy structure is found can then studied by comparison of the two systems. Simulations of the layered material TiS2 under pressure show good agreement with experiment and the calculated band structures show a semiconductor to semi-metal transition at approximately the same pressure as experiment. Some of the motivation for studying materials under pressure comes from effects caused by lattice mis-match in semiconductor heterojunctions. The last chapter concerns whether the macroscopic theory of elasticity can be applied to heterojunctions where there are just a few inserted layers. While theory holds for the stoichiometric InAs in GaAs it is shown to fail in the case of AlAs in Si.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available