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Full Description
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.
Contents
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
