Vibrational properties of materials from first-principles calculations

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Authors
Sheremetyeva, Natalya
Issue Date
2019-12
Type
Electronic thesis
Thesis
Language
ENG
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Physics
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Abstract
In this thesis, density functional theory (DFT) based first-principles calculations were used to study the properties of various materials. The specific focus was placed on vibrational properties and their link to experimental vibrational spectroscopies, particularly Raman spectroscopy. Vibrational properties are closely related to structural, energetic, and electronic features of materials that were explored as well. The studied systems can be divided into two groups, bulk, and two-dimensional layered materials. Furthermore, two main external conditions were of interest: application of pressure on the structure and presence of external impurities. These settings can modify material properties dramatically and are therefore practically relevant for materials engineering.
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December 2019
School of Science
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Rensselaer Polytechnic Institute, Troy, NY
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