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Advanced calculations for defects in materials [[electronic resource] ] : electronic structure methods / / edited by Audrius Alkauskas ... [et al.]
Advanced calculations for defects in materials [[electronic resource] ] : electronic structure methods / / edited by Audrius Alkauskas ... [et al.]
Pubbl/distr/stampa Weinheim, Germany, : Wiley-VCH, 2011
Descrizione fisica 1 online resource (404 p.)
Disciplina 620.112
620.1127
Altri autori (Persone) AlkauskasAudrius
Soggetto topico Materials - Testing
Solids
ISBN 3-527-63853-9
1-283-17365-4
9786613173652
3-527-63852-0
3-527-63854-7
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Advanced Calculations for Defects in Materials: Electronic Structure Methods; Contents; List of Contributors; 1 Advances in Electronic Structure Methods for Defects and Impurities in Solids; 1.1 Introduction; 1.2 Formalism and Computational Approach; 1.2.1 Defect Formation Energies and Concentrations; 1.2.2 Transition Levels or Ionization Energies; 1.2.3 Practical Aspects; 1.3 The DFT-LDA/GGA Band-Gap Problem and Possible Approaches to Overcome It; 1.3.1 LDA + U for Materials with Semicore States; 1.3.2 Hybrid Functionals; 1.3.3 Many-Body Perturbation Theory in the GW Approximation
1.3.4 Modified Pseudopotentials1.4 Summary; References; 2 Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids; 2.1 Introduction; 2.2 Quantum Monte Carlo Method; 2.2.1 Controlled Approximations; 2.2.1.1 Time Step; 2.2.1.2 Configuration Population; 2.2.1.3 Basis Set; 2.2.1.4 Simulation Cell; 2.2.2 Uncontrolled Approximations; 2.2.2.1 Fixed-Node Approximation; 2.2.2.2 Pseudopotential; 2.2.2.3 Pseudopotential Locality; 2.3 Review of Previous DMC Defect Calculations; 2.3.1 Diamond Vacancy; 2.3.2 MgO Schottky Defect; 2.3.3 Si Interstitial Defects; 2.4 Results; 2.4.1 Time Step
2.4.2 Pseudopotential2.4.3 Fixed-Node Approximation; 2.5 Conclusion; References; 3 Electronic Properties of Interfaces and Defects from Many-body Perturbation Theory: Recent Developments and Applications; 3.1 Introduction; 3.2 Many-Body Perturbation Theory; 3.2.1 Hedin.s Equations; 3.2.2 GW Approximation; 3.2.3 Beyond the GW Approximation; 3.3 Practical Implementation of GW and Recent Developments Beyond; 3.3.1 Perturbative Approach; 3.3.2 QP Self-Consistent GW; 3.3.3 Plasmon Pole Models Versus Direct Calculation of the Frequency Integral; 3.3.4 The Extrapolar Method
3.3.4.1 Polarizability with a Limited Number of Empty States3.3.4.2 Self-Energy with a Limited Number of Empty States; 3.3.5 MBPT in the PAW Framework; 3.4 QP Corrections to the BOs at Interfaces; 3.5 QP Corrections for Defects; 3.6 Conclusions and Prospects; References; 4 Accelerating GW Calculations with Optimal Polarizability Basis; 4.1 Introduction; 4.2 The GW Approximation; 4.3 The Method: Optimal Polarizability Basis; 4.4 Implementation and Validation; 4.4.1 Benzene; 4.4.2 Bulk Si; 4.4.3 Vitreous Silica; 4.5 Example: Point Defects in a-Si3N4; 4.5.1 Model Generation
4.5.2 Model Structure4.5.3 Electronic Structure; 4.6 Conclusions; References; 5 Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional; 5.1 Introduction; 5.2 Screened Exchange Functional; 5.3 Bulk Band Structures and Defects; 5.3.1 Band Structure of ZnO; 5.3.2 Defects of ZnO; 5.3.3 Band Structure of MgO; 5.3.4 Band Structures of SnO2 and CdO; 5.3.5 Band Structure and Defects of HfO2; 5.3.6 BiFeO3; 5.4 Summary; References; 6 Accurate Treatment of Solids with the HSE Screened Hybrid; 6.1 Introduction and Basics of Density Functional Theory
6.2 Band Gaps
Record Nr. UNINA-9910139616503321
Weinheim, Germany, : Wiley-VCH, 2011
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Advanced calculations for defects in materials [[electronic resource] ] : electronic structure methods / / edited by Audrius Alkauskas ... [et al.]
Advanced calculations for defects in materials [[electronic resource] ] : electronic structure methods / / edited by Audrius Alkauskas ... [et al.]
Pubbl/distr/stampa Weinheim, Germany, : Wiley-VCH, 2011
Descrizione fisica 1 online resource (404 p.)
Disciplina 620.112
620.1127
Altri autori (Persone) AlkauskasAudrius
Soggetto topico Materials - Testing
Solids
ISBN 3-527-63853-9
1-283-17365-4
9786613173652
3-527-63852-0
3-527-63854-7
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Advanced Calculations for Defects in Materials: Electronic Structure Methods; Contents; List of Contributors; 1 Advances in Electronic Structure Methods for Defects and Impurities in Solids; 1.1 Introduction; 1.2 Formalism and Computational Approach; 1.2.1 Defect Formation Energies and Concentrations; 1.2.2 Transition Levels or Ionization Energies; 1.2.3 Practical Aspects; 1.3 The DFT-LDA/GGA Band-Gap Problem and Possible Approaches to Overcome It; 1.3.1 LDA + U for Materials with Semicore States; 1.3.2 Hybrid Functionals; 1.3.3 Many-Body Perturbation Theory in the GW Approximation
1.3.4 Modified Pseudopotentials1.4 Summary; References; 2 Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids; 2.1 Introduction; 2.2 Quantum Monte Carlo Method; 2.2.1 Controlled Approximations; 2.2.1.1 Time Step; 2.2.1.2 Configuration Population; 2.2.1.3 Basis Set; 2.2.1.4 Simulation Cell; 2.2.2 Uncontrolled Approximations; 2.2.2.1 Fixed-Node Approximation; 2.2.2.2 Pseudopotential; 2.2.2.3 Pseudopotential Locality; 2.3 Review of Previous DMC Defect Calculations; 2.3.1 Diamond Vacancy; 2.3.2 MgO Schottky Defect; 2.3.3 Si Interstitial Defects; 2.4 Results; 2.4.1 Time Step
2.4.2 Pseudopotential2.4.3 Fixed-Node Approximation; 2.5 Conclusion; References; 3 Electronic Properties of Interfaces and Defects from Many-body Perturbation Theory: Recent Developments and Applications; 3.1 Introduction; 3.2 Many-Body Perturbation Theory; 3.2.1 Hedin.s Equations; 3.2.2 GW Approximation; 3.2.3 Beyond the GW Approximation; 3.3 Practical Implementation of GW and Recent Developments Beyond; 3.3.1 Perturbative Approach; 3.3.2 QP Self-Consistent GW; 3.3.3 Plasmon Pole Models Versus Direct Calculation of the Frequency Integral; 3.3.4 The Extrapolar Method
3.3.4.1 Polarizability with a Limited Number of Empty States3.3.4.2 Self-Energy with a Limited Number of Empty States; 3.3.5 MBPT in the PAW Framework; 3.4 QP Corrections to the BOs at Interfaces; 3.5 QP Corrections for Defects; 3.6 Conclusions and Prospects; References; 4 Accelerating GW Calculations with Optimal Polarizability Basis; 4.1 Introduction; 4.2 The GW Approximation; 4.3 The Method: Optimal Polarizability Basis; 4.4 Implementation and Validation; 4.4.1 Benzene; 4.4.2 Bulk Si; 4.4.3 Vitreous Silica; 4.5 Example: Point Defects in a-Si3N4; 4.5.1 Model Generation
4.5.2 Model Structure4.5.3 Electronic Structure; 4.6 Conclusions; References; 5 Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional; 5.1 Introduction; 5.2 Screened Exchange Functional; 5.3 Bulk Band Structures and Defects; 5.3.1 Band Structure of ZnO; 5.3.2 Defects of ZnO; 5.3.3 Band Structure of MgO; 5.3.4 Band Structures of SnO2 and CdO; 5.3.5 Band Structure and Defects of HfO2; 5.3.6 BiFeO3; 5.4 Summary; References; 6 Accurate Treatment of Solids with the HSE Screened Hybrid; 6.1 Introduction and Basics of Density Functional Theory
6.2 Band Gaps
Record Nr. UNINA-9910830038403321
Weinheim, Germany, : Wiley-VCH, 2011
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Advanced calculations for defects in materials : electronic structure methods / / edited by Audrius Alkauskas ... [et al.]
Advanced calculations for defects in materials : electronic structure methods / / edited by Audrius Alkauskas ... [et al.]
Pubbl/distr/stampa Weinheim, Germany, : Wiley-VCH, 2011
Descrizione fisica 1 online resource (404 p.)
Disciplina 620.112
620.1127
Altri autori (Persone) AlkauskasAudrius
Soggetto topico Materials - Testing
Solids
ISBN 9786613173652
9783527638536
3527638539
9781283173650
1283173654
9783527638529
3527638520
9783527638543
3527638547
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Advanced Calculations for Defects in Materials: Electronic Structure Methods; Contents; List of Contributors; 1 Advances in Electronic Structure Methods for Defects and Impurities in Solids; 1.1 Introduction; 1.2 Formalism and Computational Approach; 1.2.1 Defect Formation Energies and Concentrations; 1.2.2 Transition Levels or Ionization Energies; 1.2.3 Practical Aspects; 1.3 The DFT-LDA/GGA Band-Gap Problem and Possible Approaches to Overcome It; 1.3.1 LDA + U for Materials with Semicore States; 1.3.2 Hybrid Functionals; 1.3.3 Many-Body Perturbation Theory in the GW Approximation
1.3.4 Modified Pseudopotentials1.4 Summary; References; 2 Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids; 2.1 Introduction; 2.2 Quantum Monte Carlo Method; 2.2.1 Controlled Approximations; 2.2.1.1 Time Step; 2.2.1.2 Configuration Population; 2.2.1.3 Basis Set; 2.2.1.4 Simulation Cell; 2.2.2 Uncontrolled Approximations; 2.2.2.1 Fixed-Node Approximation; 2.2.2.2 Pseudopotential; 2.2.2.3 Pseudopotential Locality; 2.3 Review of Previous DMC Defect Calculations; 2.3.1 Diamond Vacancy; 2.3.2 MgO Schottky Defect; 2.3.3 Si Interstitial Defects; 2.4 Results; 2.4.1 Time Step
2.4.2 Pseudopotential2.4.3 Fixed-Node Approximation; 2.5 Conclusion; References; 3 Electronic Properties of Interfaces and Defects from Many-body Perturbation Theory: Recent Developments and Applications; 3.1 Introduction; 3.2 Many-Body Perturbation Theory; 3.2.1 Hedin.s Equations; 3.2.2 GW Approximation; 3.2.3 Beyond the GW Approximation; 3.3 Practical Implementation of GW and Recent Developments Beyond; 3.3.1 Perturbative Approach; 3.3.2 QP Self-Consistent GW; 3.3.3 Plasmon Pole Models Versus Direct Calculation of the Frequency Integral; 3.3.4 The Extrapolar Method
3.3.4.1 Polarizability with a Limited Number of Empty States3.3.4.2 Self-Energy with a Limited Number of Empty States; 3.3.5 MBPT in the PAW Framework; 3.4 QP Corrections to the BOs at Interfaces; 3.5 QP Corrections for Defects; 3.6 Conclusions and Prospects; References; 4 Accelerating GW Calculations with Optimal Polarizability Basis; 4.1 Introduction; 4.2 The GW Approximation; 4.3 The Method: Optimal Polarizability Basis; 4.4 Implementation and Validation; 4.4.1 Benzene; 4.4.2 Bulk Si; 4.4.3 Vitreous Silica; 4.5 Example: Point Defects in a-Si3N4; 4.5.1 Model Generation
4.5.2 Model Structure4.5.3 Electronic Structure; 4.6 Conclusions; References; 5 Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional; 5.1 Introduction; 5.2 Screened Exchange Functional; 5.3 Bulk Band Structures and Defects; 5.3.1 Band Structure of ZnO; 5.3.2 Defects of ZnO; 5.3.3 Band Structure of MgO; 5.3.4 Band Structures of SnO2 and CdO; 5.3.5 Band Structure and Defects of HfO2; 5.3.6 BiFeO3; 5.4 Summary; References; 6 Accurate Treatment of Solids with the HSE Screened Hybrid; 6.1 Introduction and Basics of Density Functional Theory
6.2 Band Gaps
Record Nr. UNINA-9911019145203321
Weinheim, Germany, : Wiley-VCH, 2011
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui