Physics Commons^™

Properties Of Ferroelectric Perovskite Structures Under Non-Equilibrium Conditions, Qingteng Zhang

USF Tampa Graduate Theses and Dissertations

Ferroelectric materials have received lots of attention thanks to their intriguing properties such as the piezoelectric and pyroelectric effects, as well as the large dielectric constants and the spontaneous polarization which can potentially be used for information storage. In particular, perovskite crystal has a very simple unit cell structure yet a very rich phase transition diagram, which makes it one of the most intensively studied ferroelectric materials. In this dissertation, we use effective Hamiltonian, a first-principles-based computational technique to study the finite-temperature properties of ferroelectric perovskites. We studied temperature-graded

(BaxSr1-x )TiO3 (BST) bulk alloys as well as the dynamics of …

Experimental And Theoretical Analysis Of Strain Engineered Aluminium Nitride On Silicon For High Quality Aluminium(X)Indium(Y)Gallium(1-X-Y)Nitride Epitaxy, Mihir Hemant Tungare

Legacy Theses & Dissertations (2009 - 2024)

III-Nitrides on Si are of great technological importance due to the availability of large area, epi ready Si substrates and the ability to heterointegrate with mature silicon micro and nanoelectronics. The major roadblock with realizing this is the large difference in thermal expansion coefficients and lattice constants between the two material systems. A novel technique developed in our research lab shows the potential of simultaneous and substantial reduction in dislocation and crack density in GaN on Si (111). Research undertaken in the current doctoral dissertation, validates the superior GaN quality on Si obtained using our technique and determines the factors …

Development Of Interatomic Potentials For Large Scale Molecular Dynamics Simulations Of Carbon Materials Under Extreme Conditions, Romain Perriot

USF Tampa Graduate Theses and Dissertations

The goal of this PhD research project is to devise a robust interatomic potential for large scale molecular dynamics simulations of carbon materials under extreme conditions. This screened-environment dependent reactive empirical bond order potential (SED-REBO) is specifically designed to describe carbon materials under extreme compressive or tensile stresses. Based on the original REBO potential by Brenner and co workers, SED-REBO includes reparametrized pairwise interaction terms and a new screening term, which serves the role of a variable cutoff. The SED-REBO potential overcomes the deficiencies found with the most commonly used interatomic potentials for carbon: the appearance of artificial forces due …