Abstract

Terahertz (THz) spectroscopy is an effective technique to study and manipulate the structural dynamics of materials, due to its frequency range being very similar to the vibrational frequencies of collective atom motions in a host of materials. High-field and broadband THz radiation can be generated via optical rectification (OR) in nonlinear optical (NLO) crystals. The efficiency of OR response in an NLO crystal is determined by many factors, including molecular hyperpolarizability (β), 2nd order electric susceptibility (χ(2)), crystal structure, primary growth orientation, refractive index, absorption and phase matching condition. In this dissertation, I will focus on using computation methods and mathematical models to predict these key characteristics based on crystal structure information, thereby enabling the prediction of THz generation performance, in conjunction with experimental validation. In addition, I will also discuss the application of THz radiation in inducing magnetism in a non-magnetic material LiNbO3 through the excitation of chiral phonons.

Degree

PhD

College and Department

Computational, Mathematical, and Physical Sciences; Chemistry and Biochemistry

Rights

https://lib.byu.edu/about/copyright/

Date Submitted

2025-06-20

Document Type

Dissertation

Handle

http://hdl.lib.byu.edu/1877/etd13727

Keywords

Terahertz, Ultrafast, Spectroscopy, Terahertz generation, Nonlinear optical crystal, 2nd order electric susceptibility, Refractive index, Absorption, THz spectra, Optical Rectification, Gas Phase DFT, Solid-state DFT, Data Mining, Phonon, Phonon-polariton, Magnetism, Crystallography

Language

english

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