Investigation of heterostructure characteristics from AB initio principles

• Main Author: Chan, Yong Ming
• Other Authors: Wang Xiao
• Format: Final Year Project
• Language: English
• Published: 2019
• Subjects: DRNTU::Science::Physics::Atomic physics::Solid state physics
• Online Access: http://hdl.handle.net/10356/77208
• Institution: Nanyang Technological University

Heterostructures offers vast opportunities for novel experimentation on emerging phenomena due to various symmetry-breaking patterns at the interfacial structures. These effects cannot be observed in bulk constituents and as such make these materials popular candidates for intense research in the recent years. Much experimental work has been done to shed significant amount of insights on these phenomena, but little has been done to approach the research field from ab initio atomistic principles. This thesis project aims to gradually explore various spin lattice models to simulate a bi-layer heterostructure’s magnetization obtained from experimental results by constructing algorithms using Python. The simulations relies on Monte Carlo methods, statistical and atomistic level theories and seeks to ultimately explain the experimental phenomena from ab initio principles. The gradual exploration serves as a foundation to build up to the Heisenberg spin lattice model with interfacial antiferromagnetic and Dzyaloshinskii-Moriya interactions. From the findings, we are however unable to draw conclusive remarks on the effect of atomistic principles explored on experimental phenomena. Despite the limitations, findings from this project remain consequential, with the potential for future work building on to current work due to the excellent flexibility and customizability of a self-developed Python algorithm.