This book explores the rich and unique quasiparticle properties of emergent materials through a VASP-based theoretical framework. It illustrates various quasiparticle phenomena and considers such emerging materials as zigzag nanotubes, nanoribbons, germanene, plumbene, bismuth chalcogenide insulators, and many others as well as applications.
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.
Chapter 1 Introduction 1
Tran Thi Thu Hanh, Jhao-Ying Wu, Vo Khuong Dien, Thi Dieu Hien Nguyen, Thi My
Duyen Huynh, and Ming-Fa Lin
Chapter 2 The Theoretical Frameworks
Chiun-Yan Lin, Ching-Hong Ho, Jhao-Ying Wu, Vo Khuong Dien, Wei-Bang Li, and
Ming-Fa Lin
Chapter 3 Experimental Measurements
Jhao-Ying Wu, Nguyen Thanh Tien, Phuoc Huu Le, Thi Dieu Hien Nguyen, Vo
Khuong Dien, and Ming-Fa Lin
Chapter 4 Electronic and Transport Properties of the Sawtooth- Sawtooth
Penta-Graphene Nanoribbons
Nguyen Thanh Tien, Pham Thi Bich Thao, and Ming-Fa Lin
Chapter 5 Feature-Rich Quasiparticle Properties of Halogen-Adsorbed Silicene
Nanoribbons
Duy Khanh Nguyen, Vo Duy Dat, Vo Van On, and Ming-Fa Lin
Chapter 6 Essential Properties of Metals/Transition Metals-Adsorbed Graphene
Nanoribbons
Ngoc Thanh Thuy Tran, Shih-Yang Lin, and Ming Fa-Lin
Chapter 7 Essential Electronic Properties of Zigzag Carbon and Silicon
Nanotubes
Hsin-Yi Liu and Ming-Fa Lin
Chapter 8 Electronic and Optical Properties of Boron-/Carbon- and
Nitrogen-Substituted Silicene Systems: A DFT Study
Jheng-Hong Shih, Jhao-Ying Wu, and Ming-Fa Lin
Chapter 9 Adatom-Enriched Essential Quasiparticle Properties of Germanene: A
DFT Study
Yu-Ming Wang, Jhao-Ying Wu, Thi Dieu Hien Nguyen, Vo Khuong Dien, Thi My
Duyen Huynh and Ming-Fa Lin
Chapter 10 Excitonic and Spin-Orbit Coupling Effects on Optical Properties of
Plumbene Adsorption Hydrogen
Vo Khuong Dien, Nguyen Thi Han, and Ming-Fa Lin
Chapter 14 Geometric and Electronic Properties of Ternary Compound Li4Ti5O12
Thi Dieu Hien Nguyen and Ming-Fa Lin
Chapter 11 Diverse Phenomena in Stage 2/3/4 in AlCl4/Al2Cl7 Graphite
Intercalation Compounds of Aluminum-Ion- Based Battery Cathodes
Wei-Bang Li, Ming-Hsiu Tsai, and Ming-Fa Lin
Chapter 12 Geometric and Electronic Properties of LiFeO2
Vo Khuong Dien, Nguyen Thi Han, and Ming-Fa Lin
Chapter 13 Stacking-Enriched Quasiparticle Properties of Bilayer HfX2 (X = S,
Se, or Te)
Thi My Duyen Huynh and Ming-Fa Lin
Chapter 15 Zero-Point Vibration of the Adsorbed Hydrogen on the Pt(110)
Surface
Tran Thi Thu Hanh and Nguyen Van Hoa
Chapter 16 Magnetotransport Properties of Bismuth Chalcogenide Topological
Insulators
Le Thi Cam Tuyen, Phuoc Huu Le, and Ming-Fa Lin
Chapter 17 Applications
Thi Dieu Hien Nguyen, Vo Khuong Dien, Thi My Duyen Huynh, Wei-Bang Li, Nguyen
Thanh Tien, Phuoc Huu Le, and Ming-Fa Lin
Chapter 18 Concluding Remarks
Vo Khuong Dien, Tran Thi Thu Hanh, Wei-Bang Li, Ngoc Thanh Thuy Tran, Duy
Khanh Nguyen, and Ming-Fa Lin
Chapter 19 Future Challenges
Ching-Hong Ho, Vo Khuong Dien, Nguyen Thi Han, Tran Thi Thu Hanh, Ngoc Thanh
Thuy Tran, and Ming-Fa Lin
Chapter 20 Problems
Nguyen Thi Han, Vo Khuong Dien, Ching-Hong Ho, Nguyen Thanh Tien, Phuoc Huu
Le, and Ming-Fa Lin
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 bachelors and masters 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.
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