Diverse Quasiparticle Properties of Emerging Materials: First-Principles Simulations

Diverse Quasiparticle Properties of Emerging Materials: First-Principles Simulations thoroughly explores the rich and unique quasiparticle properties of emergent materials through a VASP-based theoretical framework. Evaluations and analyses are conducted on the crystal symmetries, electronic energy spectra/wave functions, spatial charge densities, van Hove singularities, magnetic moments, spin configurations, optical absorption structures with/without excitonic effects, quantum transports, and atomic coherent oscillations.

Key Features

• Illustrates various quasiparticle phenomena, mainly covering orbital hybridizations and spin-up/spin-down configurations
• Mainly focuses on electrons and holes, in which their methods and techniques could be generalized to other quasiparticles, such as phonons and photons
• Considers such emerging materials as zigzag nanotubes, nanoribbons, germanene, plumbene, bismuth chalcogenide insulators
• Includes a section on applications of these materials

This book is aimed at professionals and researchers in materials science, physics, and physical chemistry, as well as upper-level students in these fields.

Tran Thi Thu Hanh is a lecturer at the Ho Chi Minh City University of Technology, Vietnam National University, Ho Chi Minh City, Vietnam. Dr. Hanh graduated with bachelor’s and master’s degrees from Voronezh State University, Russia, and a doctorate from Tokyo University, Japan. Her main area of research is computational physics using molecular dynamics and density functional theory methods. Dr. Hanh focuses on studying the interaction, the hydrogen storage of fuel cells, and the electronic properties, structural deformation of 2D, 3D materials, with many quality articles published in international journals. Find her on the web at https://fas.hcmut.edu.vn/personnel/thuhanhsp.

Vo Khuong Dien is a Ph.D. student at the Department of Physics, National Cheng Kung University. His research interests include the electronic and optical properties of low-dimensional group materials and first-principles calculations.

Ngoc Thanh Thuy Tran obtained her Ph.D. in physics in 2017 from the National Cheng Kung University (NCKU), Taiwan. Afterward, she worked as a postdoctoral researcher and then was promoted to assistant researcher at Hierarchical Green-Energy Materials (Hi-GEM) Research Center, NCKU. Her scientific interest is focused on the fundamental (electronic, magnetic, and thermodynamic) properties of 2D materials and rechargeable battery materials by means of the first-principles calculations.

Ching-Hong Ho is a postdoctoral researcher in the Department of Physics, National Cheng Kung University, Taiwan, where he received his Ph.D. in 2011. His research area of interest is theoretical condensed matter physics with a focus on topological aspects in the past years.

Thi Dieu Hien Nguyen achieved her Ph.D. in physics in July 2021 from National Cheng Kung University (NCKU), Taiwan Currently, she works as a postdoctoral researcher at NCKU. Her academic research focuses on essential properties of 1D, 2D materials and anode, cathode, electrolyte battery materials using first-principles calculations.

Ming-Fa Lin is a distinguished professor in the Department of Physics, National Cheng Kung University, Taiwan. He received his Ph.D. in physics in 1993 from the National Tsing-Hua University, Taiwan. His main scientific interests focus on essential properties of carbon related materials and low-dimensional systems.