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Table of Contents
Intro
Acknowledgement
Editor biographies
Thi Dieu Hien Nguyen
Shih-Yang Lin
Hsien-Ching Chung
Ngoc Thanh Thuy Tran
Ming-Fa Lin
List of contributors
Chapter 1 Introduction
References
Chapter 2 Theoretical frameworks on geometric, electronic, magnetic, and optical properties
2.1 Numerical simulations: first-principles methods and others, including physical and chemical viewpoints
2.1.1 Optimal lattice symmetries and electronic properties
2.1.2 Stable magnetic configurations
2.1.3 Vertical optical excitations
2.2 Phenomenological models: generalized tight-binding model/effective-mass approximation, Kubo formula, random-phase approximation and others
2.2.1 The generalized tight-binding model for electronic properties under any external fields
2.2.2 The static and dynamic Kubo formulas
2.2.3 The modified RPA/self-energy method for layered systems
References
Chapter 3 Experimental measurements
3.1 X-ray diffractions
3.2 STM and STS: nano-morphology and van Hove singularities
3.3 ARPES: occupied energy spectra and widths
3.4 Optical spectroscopies: reflectance, absorption, transmission, and photoluminescence
References
Chapter 4 Diversified quasiparticle properties of four-component LixFePO4 cathode materials in Li+-based batteries: charges and spins
4.1 Stable/meta-stable crystal structures of LixFePO4 compounds
4.2 Rich electronic properties
4.3 Unusual magnetic configurations
References
Chapter 5 Unusual phenomena in AlCl4−-/AlCl4-graphite intercalation compounds of aluminum-ion-based battery cathodes
5.1 Optimal crystal structures: a first-principles study
5.2 Rich and unique electronic properties
5.3 Important differences among semimetals, semiconductors and p-type metals
References.
Chapter 6 FeCl3 graphite intercalation compounds: iron-ion-based battery cathodes
6.1 Crystal symmetry in a large primitive unit cell
6.2 Free valence holes by molecular anions
6.3 Diverse dopings through different anion and cation intercalations/de-intercalations
References
Chapter 7 Unique phenomena of vanadium pentoxide in iron-ion-based battery cathodes
7.1 Rich geometric symmetries of V2O5 compound
7.2 Specific electronic properties of vanadium pentoxide
7.3 Optical properties
References
Chapter 8 Comprehensive understanding of electronic and optical properties of Li2SiO3 compound
8.1 Introduction
8.2 Computational details
8.3 Results and discussions
8.3.1 Rich geometric and electronic properties
8.3.2 Rich optical properties
8.4 Conclusions
References
Chapter 9 Screening electrolyte additives for lithium-ion batteries
9.1 Introduction
9.2 Electron affinity and ionization energy
9.3 Artificial neural networks
9.4 Training and predicting results
9.5 Conclusions
Acknowledgements
References
Chapter 10 Graphite alkali-atom-/ion-intercalated compounds: Li+-related-based battery anodes
10.1 The strong dependence of essential properties on quest-atom/ion concentrations and arrangements
10.2 The important differences between stage-1 and stage-n cases under the same alkali-atom concentrations
References
Chapter 11 Diversified phenomena in sodium-, potassium- and magnesium-related graphite intercalation compounds
11.1 Crystal symmetries of sodium-, potassium- and magnesium-related graphite intercalation compounds
11.2 Featured band structures and wave functions
11.3 Concise orbital hybridizations from charge density distributions and merged van Hove singularities
11.4 Diversified essential properties by the distinct intercalations/de-intercalations.
11.5 Summary
References
Chapter 12 Essential electronic properties of armchair carbon and silicon nanotubes
12.1 Introduction
12.2 Methods
12.2.1 Silicon nanotubes
12.2.2 Carbon nanotubes
References
Chapter 13 Electronic and optical properties of lithium ion-based battery anode: lithium titanium oxide ternary Li4Ti5O12
13.1 An optimal crystal
13.2 Orbital-hybridization-enriched electronic properties
13.3 Diverse absorption phenomena
References
Chapter 14 Bulk and monolayer transition metal dichalcogenides group IV MX2 (M = Zr, Hf
X = S, Se, or Te)
14.1 Group IV transition metal dichalcogenides
14.2 Bulk structures MX2
14.3 Monolayer MX2
14.4 Remarks
References
Chapter 15 Electric characteristics evaluation of Li-ion repurposed batteries based on UL 1974
15.1 Emergent problem causing by retired Li-ion power batteries
15.2 Methods suggested by UL 1974
15.3 Case study: LFP batteries
Acknowledgements
References
Chapter 16 Engineering integrations, potential applications, and outlooks of Li-ion battery industry
16.1 Engineering integrations
16.1.1 Battery management system
16.1.2 Energy management system and software
16.2 Potential applications
16.2.1 Small-scale power applications
16.2.2 Medium-scale power applications
16.2.3 Large-scale power applications
16.2.4 Small-scale stationary applications
16.2.5 Medium-scale stationary applications
16.2.6 Large-scale stationary applications
16.3 Outlooks
16.3.1 Growing market and falling cost
16.3.2 Safety
16.3.3 Reuse and recycle of repurposing batteries
16.3.4 Energy storage as a service
16.3.5 Next-generation energy materials
Acknowledgements
References
Chapter 17 Concluding remarks
References
Chapter 18 Open issues and potential applications
References.
Chapter 19 Battery-related problems
References.
Acknowledgement
Editor biographies
Thi Dieu Hien Nguyen
Shih-Yang Lin
Hsien-Ching Chung
Ngoc Thanh Thuy Tran
Ming-Fa Lin
List of contributors
Chapter 1 Introduction
References
Chapter 2 Theoretical frameworks on geometric, electronic, magnetic, and optical properties
2.1 Numerical simulations: first-principles methods and others, including physical and chemical viewpoints
2.1.1 Optimal lattice symmetries and electronic properties
2.1.2 Stable magnetic configurations
2.1.3 Vertical optical excitations
2.2 Phenomenological models: generalized tight-binding model/effective-mass approximation, Kubo formula, random-phase approximation and others
2.2.1 The generalized tight-binding model for electronic properties under any external fields
2.2.2 The static and dynamic Kubo formulas
2.2.3 The modified RPA/self-energy method for layered systems
References
Chapter 3 Experimental measurements
3.1 X-ray diffractions
3.2 STM and STS: nano-morphology and van Hove singularities
3.3 ARPES: occupied energy spectra and widths
3.4 Optical spectroscopies: reflectance, absorption, transmission, and photoluminescence
References
Chapter 4 Diversified quasiparticle properties of four-component LixFePO4 cathode materials in Li+-based batteries: charges and spins
4.1 Stable/meta-stable crystal structures of LixFePO4 compounds
4.2 Rich electronic properties
4.3 Unusual magnetic configurations
References
Chapter 5 Unusual phenomena in AlCl4−-/AlCl4-graphite intercalation compounds of aluminum-ion-based battery cathodes
5.1 Optimal crystal structures: a first-principles study
5.2 Rich and unique electronic properties
5.3 Important differences among semimetals, semiconductors and p-type metals
References.
Chapter 6 FeCl3 graphite intercalation compounds: iron-ion-based battery cathodes
6.1 Crystal symmetry in a large primitive unit cell
6.2 Free valence holes by molecular anions
6.3 Diverse dopings through different anion and cation intercalations/de-intercalations
References
Chapter 7 Unique phenomena of vanadium pentoxide in iron-ion-based battery cathodes
7.1 Rich geometric symmetries of V2O5 compound
7.2 Specific electronic properties of vanadium pentoxide
7.3 Optical properties
References
Chapter 8 Comprehensive understanding of electronic and optical properties of Li2SiO3 compound
8.1 Introduction
8.2 Computational details
8.3 Results and discussions
8.3.1 Rich geometric and electronic properties
8.3.2 Rich optical properties
8.4 Conclusions
References
Chapter 9 Screening electrolyte additives for lithium-ion batteries
9.1 Introduction
9.2 Electron affinity and ionization energy
9.3 Artificial neural networks
9.4 Training and predicting results
9.5 Conclusions
Acknowledgements
References
Chapter 10 Graphite alkali-atom-/ion-intercalated compounds: Li+-related-based battery anodes
10.1 The strong dependence of essential properties on quest-atom/ion concentrations and arrangements
10.2 The important differences between stage-1 and stage-n cases under the same alkali-atom concentrations
References
Chapter 11 Diversified phenomena in sodium-, potassium- and magnesium-related graphite intercalation compounds
11.1 Crystal symmetries of sodium-, potassium- and magnesium-related graphite intercalation compounds
11.2 Featured band structures and wave functions
11.3 Concise orbital hybridizations from charge density distributions and merged van Hove singularities
11.4 Diversified essential properties by the distinct intercalations/de-intercalations.
11.5 Summary
References
Chapter 12 Essential electronic properties of armchair carbon and silicon nanotubes
12.1 Introduction
12.2 Methods
12.2.1 Silicon nanotubes
12.2.2 Carbon nanotubes
References
Chapter 13 Electronic and optical properties of lithium ion-based battery anode: lithium titanium oxide ternary Li4Ti5O12
13.1 An optimal crystal
13.2 Orbital-hybridization-enriched electronic properties
13.3 Diverse absorption phenomena
References
Chapter 14 Bulk and monolayer transition metal dichalcogenides group IV MX2 (M = Zr, Hf
X = S, Se, or Te)
14.1 Group IV transition metal dichalcogenides
14.2 Bulk structures MX2
14.3 Monolayer MX2
14.4 Remarks
References
Chapter 15 Electric characteristics evaluation of Li-ion repurposed batteries based on UL 1974
15.1 Emergent problem causing by retired Li-ion power batteries
15.2 Methods suggested by UL 1974
15.3 Case study: LFP batteries
Acknowledgements
References
Chapter 16 Engineering integrations, potential applications, and outlooks of Li-ion battery industry
16.1 Engineering integrations
16.1.1 Battery management system
16.1.2 Energy management system and software
16.2 Potential applications
16.2.1 Small-scale power applications
16.2.2 Medium-scale power applications
16.2.3 Large-scale power applications
16.2.4 Small-scale stationary applications
16.2.5 Medium-scale stationary applications
16.2.6 Large-scale stationary applications
16.3 Outlooks
16.3.1 Growing market and falling cost
16.3.2 Safety
16.3.3 Reuse and recycle of repurposing batteries
16.3.4 Energy storage as a service
16.3.5 Next-generation energy materials
Acknowledgements
References
Chapter 17 Concluding remarks
References
Chapter 18 Open issues and potential applications
References.
Chapter 19 Battery-related problems
References.