2 First-Principles Calculation of Energy Band Structure of Gallium Arsenide Crystals Using Madelung Potential (Englisch)
- Neue Suche nach: Kishino, S.
- Neue Suche nach: Kishino, S.
- Neue Suche nach: Sueoka, K.
- Neue Suche nach: Yoshida, H.
In:
Advances in quantum chemistry
;
54
; 13
;
2008
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ISSN:
- Aufsatz (Zeitschrift) / Print
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Titel:2 First-Principles Calculation of Energy Band Structure of Gallium Arsenide Crystals Using Madelung Potential
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Beteiligte:
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Erschienen in:Advances in quantum chemistry ; 54 ; 13
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Verlag:
- Neue Suche nach: Elsevier
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Erscheinungsort:Amsterdam [u.a.]
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Erscheinungsdatum:2008
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ISSN:
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ZDBID:
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Medientyp:Aufsatz (Zeitschrift)
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Format:Print
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Sprache:Englisch
- Neue Suche nach: 33.23 / 35.11 / 35.11 / 33.23
- Weitere Informationen zu Basisklassifikation
- Neue Suche nach: 770/3615
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Schlagwörter:
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Klassifikation:
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Datenquelle:
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- 1
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1 Thermal Spectroscopy of Magnesium-Zinc Binary Compounds Near Absolute Zero Kelvin: Coefficient of the Electronic Contribution to Heat Capacity and Density of States in the Vicinity of the Fermi LevelMorishita, Masao et al. | 2008
- 1
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Thermal Spectroscopy of Magnesium-Zinc Binary Compounds Near Absolute Zero Kelvin: Coefficient of the Electronic Contribution to Heat Capacity and Density of States in the Vicinity of the Fermi LevelMorishita, M. / Yamamoto, H. / Matsumoto, Y. et al. | 2008
- 2
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Thermal Spectroscopy of Magnesium-Zinc Binary Compounds Near Absolute Zero Kelvin: Coefficient of the Electronic Contribution to Heat Capacity and Density of States in the Vicinity of the Fermi Level - 1 Introduction| 2008
- 3
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2 Experimental| 2008
- 5
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3 Cluster Models for the DV-Xa Molecular Orbital Calculation| 2008
- 5
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4 Results and Discussions| 2008
- 11
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5 Conclusion| 2008
- 12
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References| 2008
- 13
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First-Principles Calculation of Energy Band Structure of Gallium Arsenide Crystals Using Madelung PotentialKishino, S. / Sueoka, K. / Yoshida, H. et al. | 2008
- 13
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First-Principles Calculation of Energy Band Structure of Gallium Arsenide Crystals Using Madelung Potential - 1 Introduction| 2008
- 13
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2 First-Principles Calculation of Energy Band Structure of Gallium Arsenide Crystals Using Madelung PotentialKishino, S. et al. | 2008
- 14
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2 Application of Madelung Potential to Semiconductor Crystals| 2008
- 18
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3 Application to Strained GaAs Crystal| 2008
- 20
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4 Discussions| 2008
- 21
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5 Conclusions| 2008
- 21
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Acknowledgments| 2008
- 23
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3 Structural Analysis and First-Principles Calculation of Lithium Vanadium Oxide for Advanced Li-Ion BatteriesYin, Ri-Zhu et al. | 2008
- 23
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Structural Analysis and First-Principles Calculation of Lithium Vanadium Oxide for Advanced Li-Ion BatteriesYin, R.-Z. / Kim, Y.-S. / Choi, W. / Kim, S.-S. / Kim, H. et al. | 2008
- 24
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Structural Analysis and First-Principles Calculation of Lithium Vanadium Oxide for Advanced Li-Ion Batteries - 1 Introduction| 2008
- 25
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2 Experimental Details| 2008
- 25
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3 Computational Procedure| 2008
- 35
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4 Novel Theoretical Prediction Method of the Haldane Gap among the Azido-Bridged Compounds by DV-Xa Molecular Orbital CalculationIshii, Tomohiko et al. | 2008
- 35
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Novel Theoretical Prediction Method of the Haldane Gap among the Azido-Bridged Compounds by DV-X alpha Molecular Orbital CalculationIshii, T. / Fuke, Y. / Aizawa, N. / Yamashita, M. et al. | 2008
- 36
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Novel Theoretical Prediction Method of the Haldane Gap among the Azido-Bridged Compounds by DV-Xa Molecular Orbital Calculation - 1 Introduction| 2008
- 38
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2 Experimental Results and Cluster Models for DV-Xa Calculation| 2008
- 42
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3 Discussion| 2008
- 45
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4 Conclusion| 2008
- 47
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5 First-Principles Analysis of the Antiferromagnetic StateFukushima, Kimichika et al. | 2008
- 47
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First-Principles Analysis of the Antiferromagnetic State - 1 Introduction| 2008
- 47
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First-Principles Analysis of the Antiferromagnetic StateFukushima, K. et al. | 2008
- 49
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2 Spin-Polarized First-Principles Calculational Method of Electronic State| 2008
- 52
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3 Mechanism Examination of the Antiferromagnetic State| 2008
- 59
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4 Conclusions| 2008
- 61
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Sulfur Trioxide Adsorption on Pt SurfaceSuzuki, C. / Nakagiri, T. et al. | 2008
- 61
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6 Sulfur Trioxide Adsorption on Pt SurfaceSuzuki, Chikashi et al. | 2008
- 62
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Sulfur Trioxide Adsorption on Pt Surface - 1 Introduction| 2008
- 63
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2 Calculation| 2008
- 64
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3 Results and Discussions| 2008
- 78
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Acknowledgment| 2008
- 81
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7 X-Ray Absorption Near-Edge Structure and Optical Properties of Hafnium Oxynitride Thin FilmsKim, Sung Kwan et al. | 2008
- 81
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X-Ray Absorption Near-Edge Structure and Optical Properties of Hafnium Oxynitride Thin FilmsKim, S.K. / Kim, Y.-s. / No, K.-s. et al. | 2008
- 81
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X-Ray Absorption Near-Edge Structure and Optical Properties of Hafnium Oxynitride Thin Films - 1 Introduction| 2008
- 82
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3 Results and Discussion| 2008
- 82
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2 Experimental Procedure| 2008
- 89
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8 Atomic and Electronic Structures of Boron Clusters in Crystalline Silicon: The Case of X(commat)B6 and X(commat)B12, X=H-BrHigashiguchi, Yoshitsune et al. | 2008
- 89
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Atomic and Electronic Structures of Boron Clusters in Crystalline Silicon: The Case of X@B~6 and X@B~1~2, X=H-BrHigashiguchi, Y. / Ochiai, H. / Igei, K. / Ohmori, K. / Hayafuji, Y. et al. | 2008
- 90
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Atomic and Electronic Structures of Boron Clusters in Crystalline Silicon: The Case of X(commat)B6 and X(commat)B12, X=H-Br - 1 Introduction| 2008
- 91
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2 Computational Method| 2008
- 103
-
Particle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO~3 by ab initio CalculationsIshizumi, K. / Kawanishi, H. / Nakao, R. / Takahashi, I. / Terauchi, H. / Hayafuji, Y. et al. | 2008
- 103
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9 Particle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO3 by ab initio CalculationsIshizumi, Keisuke et al. | 2008
- 104
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Particle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO3 by ab initio Calculations - 1 Introduction| 2008
- 105
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2 Model and Calculation Details| 2008
- 112
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4 Summary| 2008
- 115
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Quantum Mechanics and the Special and General Theory of RelativityBrandas, E.J. et al. | 2008
- 115
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10 Quantum Mechanics and the Special and General Theory of RelativityBrändas, Erkki J. et al. | 2008
- 116
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Quantum Mechanics and the Special and General Theory of Relativity - 1 Introduction| 2008
- 117
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2 The Model| 2008
- 120
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3 The Special Theory| 2008
- 122
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4 The General Theory| 2008
- 133
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Electronic Structures of ATiO~3 Perovskite Oxides (A = Ba, Sr, and Pb): Comparative First-Principles StudyKawanishi, H. / Ishizumi, K. / Takahashi, I. / Terauchi, H. / Hayafuji, Y. et al. | 2008
- 133
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11 Electronic Structures of ATiO3 Perovskite Oxides (AKawanishi, Hironori et al. | 2008
- 134
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Electronic Structures of ATiO3 Perovskite Oxides (A| 2008
- 135
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2 Details of Model and Calculations| 2008
- 145
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New Expression of the Chemical Bond in Hydrides Using Atomization EnergiesShinzato, Y. / Yukawa, H. / Morinaga, M. / Baba, T. / Nakai, H. et al. | 2008
- 145
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12 New Expression of the Chemical Bond in Hydrides Using Atomization EnergiesShinzato, Yoshifumi et al. | 2008
- 146
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2 Calculation Procedure| 2008
- 146
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New Expression of the Chemical Bond in Hydrides Using Atomization Energies - 1 Introduction| 2008
- 161
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Electronic Structure and Bonding in Amorphous Zr~6~7Ni~3~3 and Zr~6~7Cu~3~3Sugita, K. / Mizuno, M. / Araki, H. / Shirai, Y. et al. | 2008
- 161
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13 Electronic Structure and Bonding in Amorphous Zr67Ni33 and Zr67Cu33Sugita, Kazuki et al. | 2008
- 162
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Electronic Structure and Bonding in Amorphous Zr67Ni33 and Zr67Cu33 - 1 Introduction| 2008
- 162
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2 Computational Procedure| 2008
- 165
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3 Results| 2008
- 171
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4 Discussion| 2008
- 175
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14 Local Electronic Structures from Analyzing and Modeling High-Energy Auger and Photoelectron Spectra of SolidsKövér, L. et al. | 2008
- 175
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Local Electronic Structures from Analyzing and Modeling High-Energy Auger and Photoelectron Spectra of SolidsKover, L. et al. | 2008
- 176
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2 Solid-State and Chemical Effects on KLL Auger Spectra (Diagram Transitions) of 3d Transition Metals: Experiments and Models of Interpretation| 2008
- 176
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Local Electronic Structures from Analyzing and Modeling High-Energy Auger and Photoelectron Spectra of Solids - 1 Introduction| 2008
- 181
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3 Initial- and Final-State Shake Up Excitations in KLL Auger Spectra (Photoinduced Near Threshold) of Cu and Ni Metals| 2008
- 183
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4 Auger Resonant Raman Processes: Effects of the Partial Density of Unoccupied Electronic States on Resonant KLL Auger Spectra in Cu and Ni Metals| 2008
- 188
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5 Further Electron Spectroscopic Methods for Studying Local Electronic Structures in Solids| 2008
- 190
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6 Summary| 2008
- 193
-
X-Ray Absorption Spectroscopic Study on Polymerization of Aqueous Aluminate by DV-X alpha Molecular-Orbital MethodMatsuo, S. / Wakita, H. et al. | 2008
- 193
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15 X-Ray Absorption Spectroscopic Study on Polymerization of Aqueous Aluminate by DV-Xa Molecular-Orbital MethodMatsuo, Shuji et al. | 2008
- 194
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X-Ray Absorption Spectroscopic Study on Polymerization of Aqueous Aluminate by DV-Xa Molecular-Orbital Method - 1 Introduction| 2008
- 209
-
Soft X-Ray Absorption Spectral Analysis of Amorphous Carbon and Carbon Black Using the DV-X alpha MethodMuramatsu, Y. et al. | 2008
- 209
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16 Soft X-Ray Absorption Spectral Analysis of Amorphous Carbon and Carbon Black Using the DV-Xa MethodMuramatsu, Yasuji et al. | 2008
- 209
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Soft X-Ray Absorption Spectral Analysis of Amorphous Carbon and Carbon Black Using the DV-Xa Method - 1 Introduction| 2008
- 210
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2 Spectroscopic Measurements and the DV-Xa Calculation| 2008
- 219
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17 Soft X-Ray Emission Spectral Analysis of Graphite Fluoride (CF)n Using the DV-Xa CalculationsUeda, Satoshi et al. | 2008
- 219
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Soft X-Ray Emission Spectral Analysis of Graphite Fluoride (CF)n Using the DV-Xa Calculations - 1 Introduction| 2008
- 219
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Soft X-Ray Emission Spectral Analysis of Graphite Fluoride (CF)~n Using the DV-X alpha CalculationsUeda, S. / Muramatsu, Y. / Denlinger, J.D. et al. | 2008
- 227
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18 Functions of Metal Oxide for Thermoelectric Materials and Electronic StructuresSugihara, Sunao et al. | 2008
- 227
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Functions of Metal Oxide for Thermoelectric Materials and Electronic StructuresSugihara, S. / Nishiyama, K. / Igarashi, Y. / Morikawa, K. et al. | 2008
- 228
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Functions of Metal Oxide for Thermoelectric Materials and Electronic Structures - 1 Introduction| 2008
- 229
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2 Experiment and Calculation| 2008
- 245
-
Characteristics of Chemical Bond in Perovskite-Type HydridesShinzato, Y. / Komiya, K. / Takahashi, Y. / Yukawa, H. / Morinaga, M. / Orimo, S. et al. | 2008
- 245
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19 Characteristics of Chemical Bond in Perovskite-Type HydridesShinzato, Yoshifumi et al. | 2008
- 246
-
Characteristics of Chemical Bond in Perovskite-Type Hydrides - 1 Introduction| 2008
- 255
-
Chemical Bonding of Mobile Cations in Superionic ConductorsKowada, Y. / Tatsumisago, M. / Minami, T. / Adachi, H. et al. | 2008
- 255
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20 Chemical Bonding of Mobile Cations in Superionic ConductorsKowada, Y. et al. | 2008
- 256
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Chemical Bonding of Mobile Cations in Superionic Conductors - 1 Introduction| 2008
- 257
-
2 Li3N Crystal| 2008
- 264
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3 Sulfide-Based Li Ion Conducting Glasses| 2008
- 271
-
Architecture of Hydrates and Local Structure of Acetic Acid Aqueous Solution: Ab Initio Calculations and Car-Parrinello Molecular Dynamics (CPMD) Simulations on Hydrogen-Bonding Rings, Network, and Intra-Hydrate Protonation in Multi-Hydrates of Acetic Acid MonomerPu, L. / Wang, Q. / Zhang, Y. / Miao, Q. / Kim, Y.-s. / Zhang, Z. et al. | 2008
- 271
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21 Architecture of Hydrates and Local Structure of Acetic Acid Aqueous Solution: Ab Initio Calculations and Car-Parrinello Molecular Dynamics (CPMD) Simulations on Hydrogen-Bonding Rings, Network, and Intra-Hydrate Protonation in Multi-Hydrates of Acetic Acid MonomerPu, Liang et al. | 2008
- 273
-
Architecture of Hydrates and Local Structure of Acetic Acid Aqueous Solution: Ab Initio Calculations and Car-Parrinello Molecular Dynamics (CPMD) Simulations on Hydrogen-Bonding Rings, Network, and Intra-Hydrate Protonation in Multi-Hydrates of Acetic Acid Monomer - 1 Introduction| 2008
- 274
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2 Computation Details| 2008
- 278
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3 Acetic Acid Water Dimer (HAc . H2O)| 2008
- 281
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4 Hydrogen-Bonding Rings and Networking in Multi-Hydrates of Acetic Acid Monomer| 2008
- 286
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6 Intra-Network Hydroxyl Deprotonation of Acetic Acid Through Hydrogen Bonding| 2008
- 286
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5 Architecture of Hydration Compounds| 2008
- 290
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7 CPMD Simulations| 2008
- 293
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8 Conclusions| 2008
- 297
-
22 Current Situation and Future Development of Discrete Variational Multielectron MethodOgasawara, Kazuyoshi et al. | 2008
- 297
-
Current Situation and Future Development of Discrete Variational Multielectron MethodOgasawara, K. / Watanabe, S. et al. | 2008
- 298
-
Current Situation and Future Development of Discrete Variational Multielectron Method - 1 Introduction| 2008
- 303
-
3 4fn-4fn-1-5d Transition Spectra for Trivalent RE Ions in LiYF4| 2008
- 311
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4 MCD of Cr L2,3-Edge XANES of CrO2| 2008
- 312
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5 Summary and Perspectives| 2008
- 315
-
Evaluation of Laboratory Ultra-Soft X-Ray Absorption Spectrometer by Li-K XANES Measurements and Their DV-X alpha CalculationsKurisaki, T. / Nakazono, Y. / Matsuo, S. / Perera, R.C.C. / Underwood, J.H. / Wakita, H. et al. | 2008
- 315
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23 Evaluation of Laboratory Ultra-Soft X-Ray Absorption Spectrometer by Li-K XANES Measurements and Their DV-Xa CalculationsKurisaki, Tsutomu et al. | 2008
- 316
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2 Outline of the Spectrometer| 2008
- 316
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Evaluation of Laboratory Ultra-Soft X-Ray Absorption Spectrometer by Li-K XANES Measurements and Their DV-Xa Calculations - 1 Introduction| 2008
- 317
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3 Computational Method| 2008
- 319
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4 Results and Discussion| 2008
- 325
-
Ab Initio Calculation of the Electronic Structure of ZnO with an Impurity from Li to BiKinoshita, Y. / Noguchi, T. / Inoue, T. / Tomita, T. / Hayafuji, Y. et al. | 2008
- 325
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24 Ab Initio Calculation of the Electronic Structure of ZnO with an Impurity from Li to BiKinoshita, Yusuke et al. | 2008
- 326
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Ab Initio Calculation of the Electronic Structure of ZnO with an Impurity from Li to Bi - 1 Introduction| 2008
- 327
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2 Cluster Models and Computational Procedure| 2008
- 341
-
First-Principles Investigation of Dimethyl Ether Steam ReformingFukushima, K. et al. | 2008
- 341
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First-Principles Investigation of Dimethyl Ether Steam Reforming - 1 Introduction| 2008
- 341
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25 First-Principles Investigation of Dimethyl Ether Steam ReformingFukushima, Kimichika et al. | 2008
- 344
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2 Calculational Procedure and Models| 2008
- 361
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Subject Index| 2008
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Contributors| 2008
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Preface| 2008
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Foreword| 2008