Programme

I.4 -- Invited

Date: Friday, 24 November 2017

Time: 15:30 - 16:15

Identification materials by combination of first principle calculations with experiment

Ittipon Fongkaew,1,2,* Jiraroj T-Thienprasert,2,3 S. Limpijumnong,1,2

1 School of Physics and NANOTEC-SUT Center of Excellence on Advanced Functional Nanomaterials, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand 2 Thailand Center of Excellence in Physics (ThEP Center), Commission on Higher Education, Bangkok 10400, Thailand 3 Department of Physics, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand.

First principles computation methods play an important role in developing and optimizing new materials and study properties of materials. In this presentation, we present an overview of the computation approach aimed at study defect in materials and clarify measurement spectrum from experiment techniques such as IR, X-ray absorption and X-ray photoemission. Specifically, we show how each relevant property can be related to the structural component in the material and can be computed from first principles. By direct comparison with experimental observations, we hope to illustrate that first principles computation can help to accelerate the design and development of new functional materials.

Presenter: Ittipon Fongkaew