First-principles approaches for accurate predictions of nanostructured materials

Nanostructured materials have attracted increasing interest in recent years due to their unusual mechanical, electrical, electronic and optical properties. First-principles electronic structure calculations (e.g., with density functional theory or DFT) provide unique insights into the structure-property relationships of nanostructured materials that can enable further design and engineering. The favorable balance between efficiency and accuracy of DFT has led to its wide application in chemistry, solid-state physics and biology. However, DFT still has limitations and suffers from large pervasive errors in its predicted properties. For small systems, more accurate methods are available but challenges remain for studying nm-scale materials. In the solid-state, unique challenges arise from both the strong sensitivity of correlated transition metal oxides on approximations in DFT and the periodic boundary condition.

Name thesis:degree_name

Doctoral

Department dc:contributor.department

Massachusetts Institute of Technology. Department of Mechanical Engineering

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2019

Author dc:creator

• Zhao, Qing,Ph. D.Massachusetts Institute of Technology.

Advisor dc:contributor.advisor

• Heather J. Kulik.

• Mechanical Engineering.

Statement dc:rights

• MIT theses are protected by copyright. They may be viewed, downloaded, or printed from this source but further reproduction or distribution in any format is prohibited without written permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

https://hdl.handle.net/1721.1/121849

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/121849