Advanced Calculations for Defects in Solids - Electronic Structure Methods

Physica Status Solidi (B) Basic Research

Volumn 248, Issue 1, 2011, Pages 17-18

  Alkauskas, A ^a   Deak P ^a   Neugebauer, J ^a   Pasquarello, A ^a   Van de Walle, C G ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 78651325257     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.201140804     Document Type: Editorial

References (18)

1. C. G. Van de Walle and A. Janotti, Advances in electronic structure methods for defects and impurities in solids, Phys. Status Solidi B, 248, 19-27 (2011), this issue.
2. W. D. Parker, J. W. Wilkins, and R. G. Hennig, Accuracy of quantum Monte Carlo methods for point defects in solids, Phys. Status Solidi B, DOI 10.1002/pssb.201046149 (2010).
3. M. Giantomassi, M. Stankovski, R. Shaltaf, M. Grüning, F. Bruneval, P. Rinke, and G.-M. Rignanese, Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications, Phys. Status Solidi B, DOI 10.1002/pssb.201046094 (2010).
4. P. Umari, X. Qian, N. Marzari, G. Stenuit, L. Giacomazzi, and S. Baroni, Accelerating GW calculations with optimal polarizability basis, Phys. Status Solidi B, DOI 10.1002/pssb.201046264 (2010).
5. S. J. Clark and J. Robertson, Calculation of semiconductor band structures and defects by the screened exchange density functional, Phys. Status Solidi B, DOI 10.1002/pssb.201046110 (2010).
6. T. M. Henderson, J. Paier, and G. E. Scuseria, Accurate treatment of solids with the HSE screened hybrid, Phys. Status Solidi B, DOI 10.1002/pssb.201046303 (2010).
7. A. Alkauskas, P. Broqvist, and A. Pasquarello, Defect levels through hybrid density functionals: insights and applications, Phys. Status Solidi B, DOI 10.1002/pssb.201046195 (2010).
8. P. Deák, A. Gali, B. Aradi, and T. Frauenheim, Accurate gap levels and their role in the reliability of other calculated defect properties, Phys. Status Solidi B, DOI 10.1002/pssb.201046210 (2010).
9. A. Janotti and C. G. Van de Walle, LDA+U and hybrid functional calculations for defects in ZnO, SnO2 and TiO2, Phys. Status Solidi B, DOI 10.1002/pssb.201046384 (2010).
10. A. Boonchun and W.R.L. Lambrecht, Critical evaluation of the LDA + U approach for band gap corrections in point defect calculations: The oxygen vacancy in ZnO case study, Phys. Status Solidi B, DOI 10.1002/pssb.201046328 (2010).
11. S. Lany, Predicting polaronic defect states by means of generalized Koopmans density functional calculations, Phys. Status Solidi B, DOI 10.1002/pssb.201046274 (2010).
12. L. Martin-Samos, G. Bussi, A. Ruini, E. Molinari, and M.J. Caldas, SiO2 in density functional theory and beyond, Phys. Status Solidi B, DOI 10.1002/pssb.201046283 (2010).
13. C. Freysoldt, J. Neugebauer, and C. G. Van de Walle, Electrostatic interactions between charged defects in supercells, Phys. Status Solidi B, DOI 10.1002/pssb.201046289 (2010).
14. B. Grabowski, T. Hickel, and J. Neugebauer, Formation energies of point defects at finite temperatures, Phys. Status Solidi B, DOI 10.1002/pssb.201046302 (2010).
15. P. R. Briddon and M. J. Rayson, Accurate Kohn-Sham DFT with the speed of tight binding: Current techniques and future directions in materials modeling, Phys. Status Solidi B, DOI 10.1002/pssb.201046147 (2010).
16. U. Gerstmann, Ab initio Green's function calculation of hyperfine interactions for shallow defects in semiconductors, Phys. Status Solidi B, DOI 10.1002/pssb.201046237 (2010).
17. A. Gali, Time-dependent density functional study on the excitation spectrum of point defects in semiconductors, Phys. Status Solidi B, DOI 10.1002/pssb.201046254 (2010).
18. W.R.L. Lambrecht, Which electronic structure method for the study of defects: A commentary, Phys. Status Solidi B, DOI 10.1002/pssb.201046327 (2010).