Advanced calculations for defects in materials : electronic structure methods /
Advanced calculations for defects in materials : electronic structure methods /
edited by Audrius Alkauskas [and others].
- Weinheim : Wiley-VCH, ©2011.
- 1 online resource (xviii, 384 pages) : illustrations
Includes bibliographical references and index.
Advances in Electronic Structure Methods for Defects and Impurities in Solids / Chris G Van de Walle, Anderson Janotti -- Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids / William D Parker, John W Wilkins, Richard G Hennig -- Electronic Properties of Interfaces and Defects from Many-Body Perturbation Theory: Recent Developments and Applications / Matteo Giantomassi, Martin Stankovski, Riad Shaltaf, Myrta Gruning, Fabien Bruneval, Patrick Rinke, Gian-marco Rignanese -- Accelerating GW Calculations with Optimal Polarizability Basis / Paolo Umari, Xiaofeng Qian, Nicola Marzari, Geoffrey Stenuit, Luigi Giacomazzi, Stefano Baroni -- Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional / S J Clark, John Robertson -- Accurate Treatment of Solids with the HSE Screened Hybrid / Thomas M Henderson, Joachim Paier, Gustavo E Scuseria -- Defect Levels Through Hybrid Density Functionals: Insights and Applications / Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello -- Accurate Gap Levels and Their Role in the Reliability of Other Calculated Defect Properties / Peter Deak, Adam Gali, B̀lint Aradi, Thomas Frauenheim -- LDA + U and Hybrid Functional Calculations for Defects in ZnO, SnO₂, and TiO₂ / Anderson Janotti, Chris G Van de Walle -- Critical Evaluation of the LDA + U Approach for Band Gap Corrections in Point Defect Calculations: The Oxygen Vacancy in ZnO Case Study / Adisak Boonchun, Walter R L Lambrecht -- Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations / Stephan Lany -- SiO₂ in Density Functional Theory and Beyond / L Martin-Samos, G Bussi, A Ruini, E Molinari, M J Caldas -- Overcoming Bipolar Doping Difficulty in Wide Gap Semiconductors / Su-Huai Wei, Yanfa Yan -- Electrostatic Interactions between Charged Defects in Supercells / Christoph Freysoldt, Jorg Neugebauer, Chris G Van de Walle -- Formation Energies of Point Defects at Finite Temperatures / Blazej Grabowski, Tilmann Hickel, Jorg Neugebauer -- Accurate Kohn-Sham DFT With the Speed of Tight Binding: Current Techniques and Future Directions in Materials Modelling / Patrick R Briddon, Mark J Rayson -- Green's Function Calculation of Hyperfine Interactions for Shallow Defects in Semiconductors / Uwe Gerstmann -- Time-Dependent Density Functional Study on the Excitation Spectrum of Point Defects in Semiconductors / Adam Gali -- Which Electronic Structure Method for The Study of Defects: A Commentary / Walter R L Lambrecht.
9783527638529 3527638520 9783527638543 3527638547
9786613173652
10.1002/9783527638529 Wiley InterScience http://www3.interscience.wiley.com
Materials--Defects--Mathematics.
Materials--Testing--Mathematical models.
Semiconductors--Materials--Testing.
TECHNOLOGY & ENGINEERING--Material Science.
Electronic books.
TA418.5 / .A38 2011
620.1/1
Includes bibliographical references and index.
Advances in Electronic Structure Methods for Defects and Impurities in Solids / Chris G Van de Walle, Anderson Janotti -- Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids / William D Parker, John W Wilkins, Richard G Hennig -- Electronic Properties of Interfaces and Defects from Many-Body Perturbation Theory: Recent Developments and Applications / Matteo Giantomassi, Martin Stankovski, Riad Shaltaf, Myrta Gruning, Fabien Bruneval, Patrick Rinke, Gian-marco Rignanese -- Accelerating GW Calculations with Optimal Polarizability Basis / Paolo Umari, Xiaofeng Qian, Nicola Marzari, Geoffrey Stenuit, Luigi Giacomazzi, Stefano Baroni -- Calculation of Semiconductor Band Structures and Defects by the Screened Exchange Density Functional / S J Clark, John Robertson -- Accurate Treatment of Solids with the HSE Screened Hybrid / Thomas M Henderson, Joachim Paier, Gustavo E Scuseria -- Defect Levels Through Hybrid Density Functionals: Insights and Applications / Audrius Alkauskas, Peter Broqvist, Alfredo Pasquarello -- Accurate Gap Levels and Their Role in the Reliability of Other Calculated Defect Properties / Peter Deak, Adam Gali, B̀lint Aradi, Thomas Frauenheim -- LDA + U and Hybrid Functional Calculations for Defects in ZnO, SnO₂, and TiO₂ / Anderson Janotti, Chris G Van de Walle -- Critical Evaluation of the LDA + U Approach for Band Gap Corrections in Point Defect Calculations: The Oxygen Vacancy in ZnO Case Study / Adisak Boonchun, Walter R L Lambrecht -- Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations / Stephan Lany -- SiO₂ in Density Functional Theory and Beyond / L Martin-Samos, G Bussi, A Ruini, E Molinari, M J Caldas -- Overcoming Bipolar Doping Difficulty in Wide Gap Semiconductors / Su-Huai Wei, Yanfa Yan -- Electrostatic Interactions between Charged Defects in Supercells / Christoph Freysoldt, Jorg Neugebauer, Chris G Van de Walle -- Formation Energies of Point Defects at Finite Temperatures / Blazej Grabowski, Tilmann Hickel, Jorg Neugebauer -- Accurate Kohn-Sham DFT With the Speed of Tight Binding: Current Techniques and Future Directions in Materials Modelling / Patrick R Briddon, Mark J Rayson -- Green's Function Calculation of Hyperfine Interactions for Shallow Defects in Semiconductors / Uwe Gerstmann -- Time-Dependent Density Functional Study on the Excitation Spectrum of Point Defects in Semiconductors / Adam Gali -- Which Electronic Structure Method for The Study of Defects: A Commentary / Walter R L Lambrecht.
9783527638529 3527638520 9783527638543 3527638547
9786613173652
10.1002/9783527638529 Wiley InterScience http://www3.interscience.wiley.com
Materials--Defects--Mathematics.
Materials--Testing--Mathematical models.
Semiconductors--Materials--Testing.
TECHNOLOGY & ENGINEERING--Material Science.
Electronic books.
TA418.5 / .A38 2011
620.1/1