User menu

Accès à distance ? S'identifier sur le proxy UCLouvain

G0W0 band gap of ZnO: Effects of plasmon-pole models

Primary tabs

Stankovski, Martin [UCL] Antonius, G. Waroquiers, David [UCL] Miglio, Anna [UCL] Dixit, H. Sankaran, Kiroubanand [UCL] Giantomassi, Matteo [UCL] Gonze, Xavier [UCL] Rignanese, Gian-Marco [UCL]

Carefully converged calculations are performed for the band gap of ZnO within many-body perturbation theory (G^0 W^0 approximation). The results obtained using four different well-established plasmon-pole models are compared with those of explicit calculations without such models (the contour-deformation approach). This comparison shows that, surprisingly, plasmon-pole models depending on the f-sum rule gives less precise results. In particular, it confirms that the band gap of ZnO is underestimated in the G^0 W^0 approach as compared to experiment, contrary to the recent claim of Shih et al.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2011
Language Anglais
Journal information "Physical Review B" - Vol. 84, no. 24, p. 241201 (2011)
Peer reviewed yes
Publisher American institute of physics ((United States) New York)
issn 1098-0121
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
Keywords CISM ; CECI ; IWT
Links
  1. Özgür Ü., Alivov Ya. I., Liu C., Teke A., Reshchikov M. A., Doğan S., Avrutin V., Cho S.-J., Morkoç H., A comprehensive review of ZnO materials and devices, 10.1063/1.1992666
  2. Hosono Hideo, Recent progress in transparent oxide semiconductors: Materials and device application, 10.1016/j.tsf.2006.12.125
  3. Massidda S., Resta R., Posternak M., Baldereschi A., Polarization and dynamical charge of ZnO within different one-particle schemes, 10.1103/physrevb.52.r16977
  4. Usuda Manabu, Hamada Noriaki, Kotani Takao, van Schilfgaarde Mark, All-electronGWcalculation based on the LAPW method: Application to wurtzite ZnO, 10.1103/physrevb.66.125101
  5. Preston A. R. H., Ruck B. J., Piper L. F. J., DeMasi A., Smith K. E., Schleife A., Fuchs F., Bechstedt F., Chai J., Durbin S. M., Band structure of ZnO from resonant x-ray emission spectroscopy, 10.1103/physrevb.78.155114
  6. Schleife A., Rodl C., Fuchs F., Furthmuller J., Bechstedt F., Jefferson P. H., Veal T. D., McConville C. F., DeMasi A., Smith K. E., Losch H., Goldhahn R., Cobet C., Zuniga-Perez J., Munoz-Sanjose; V., Ab-Initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO and CdO, 10.3938/jkps.53.2811
  7. Kotani Takao, van Schilfgaarde Mark, Faleev Sergey V., Quasiparticle self-consistentGWmethod: A basis for the independent-particle approximation, 10.1103/physrevb.76.165106
  8. Shishkin M., Kresse G., Self-consistentGWcalculations for semiconductors and insulators, 10.1103/physrevb.75.235102
  9. Fuchs F., Furthmüller J., Bechstedt F., Shishkin M., Kresse G., Quasiparticle band structure based on a generalized Kohn-Sham scheme, 10.1103/physrevb.76.115109
  10. Gori Paola, Rakel Munise, Cobet Christoph, Richter Wolfgang, Esser Norbert, Hoffmann Axel, Del Sole Rodolfo, Cricenti Antonio, Pulci Olivia, Optical spectra of ZnO in the far ultraviolet: First-principles calculations and ellipsometric measurements, 10.1103/physrevb.81.125207
  11. Shih Bi-Ching, Xue Yu, Zhang Peihong, Cohen Marvin L., Louie Steven G., Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach, 10.1103/physrevlett.105.146401
  12. Friedrich Christoph, Müller Mathias C., Blügel Stefan, Band convergence and linearization error correction of all-electronGWcalculations: The extreme case of zinc oxide, 10.1103/physrevb.83.081101
  13. Dixit H, Saniz R, Lamoen D, Partoens B, The quasiparticle band structure of zincblende and rocksalt ZnO, 10.1088/0953-8984/22/12/125505
  14. Tsoi S., Lu X., Ramdas A. K., Alawadhi H., Grimsditch M., Cardona M., Lauck R., Isotopic-mass dependence of the A, B, and C excitonic band gaps inZnOat low temperatures, 10.1103/physrevb.74.165203
  15. Shaltaf R., Rignanese G.-M., Gonze X., Giustino Feliciano, Pasquarello Alfredo, Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory, 10.1103/physrevlett.100.186401
  16. Kang Wei, Hybertsen Mark S., Quasiparticle and optical properties of rutile and anataseTiO2, 10.1103/physrevb.82.085203
  17. K. Kihara, Can. Mineral., 23, 647 (1985)
  18. Monkhorst Hendrik J., Pack James D., Special points for Brillouin-zone integrations, 10.1103/physrevb.13.5188
  19. Troullier N., Martins José Luriaas, Efficient pseudopotentials for plane-wave calculations, 10.1103/physrevb.43.1993
  20. Bruneval Fabien, Gonze Xavier, AccurateGWself-energies in a plane-wave basis using only a few empty states: Towards large systems, 10.1103/physrevb.78.085125
  21. Gonze X., Amadon B., Anglade P.-M., Beuken J.-M., Bottin F., Boulanger P., Bruneval F., Caliste D., Caracas R., Côté M., Deutsch T., Genovese L., Ghosez Ph., Giantomassi M., Goedecker S., Hamann D.R., Hermet P., Jollet F., Jomard G., Leroux S., Mancini M., Mazevet S., Oliveira M.J.T., Onida G., Pouillon Y., Rangel T., Rignanese G.-M., Sangalli D., Shaltaf R., Torrent M., Verstraete M.J., Zerah G., Zwanziger J.W., ABINIT: First-principles approach to material and nanosystem properties, 10.1016/j.cpc.2009.07.007
  22. Aulbur Wilfried G., Jönsson Lars, Wilkins John W., Quasiparticle Calculations in Solids, Solid State Physics (2000) ISBN:9780126077544 p.1-218, 10.1016/s0081-1947(08)60248-9
  23. L. Hedin, Solid State Physics (1969)
  24. Adler Stephen L., Quantum Theory of the Dielectric Constant in Real Solids, 10.1103/physrev.126.413
  25. Wiser Nathan, Dielectric Constant with Local Field Effects Included, 10.1103/physrev.129.62
  26. Hedin Lars, New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, 10.1103/physrev.139.a796
  27. Hybertsen Mark S., Louie Steven G., Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, 10.1103/physrevb.34.5390
  28. Godby R. W., Needs R. J., Metal-insulator transition in Kohn-Sham theory and quasiparticle theory, 10.1103/physrevlett.62.1169
  29. Johnson David Linton, Local field effects and the dielectric response matrix of insulators: A model, 10.1103/physrevb.9.4475
  30. von der Linden Wolfgang, Horsch Peter, Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators, 10.1103/physrevb.37.8351
  31. Engel G. E., Farid Behnam, Generalized plasmon-pole model and plasmon band structures of crystals, 10.1103/physrevb.47.15931
  32. Giantomassi M., Stankovski M., Shaltaf R., Grüning M., Bruneval F., Rinke P., Rignanese G.-M., Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications, 10.1002/pssb.201046094
  33. Perdew J. P., Zunger Alex, Self-interaction correction to density-functional approximations for many-electron systems, 10.1103/physrevb.23.5048
  34. Gómez-Abal Ricardo, Li Xinzheng, Scheffler Matthias, Ambrosch-Draxl Claudia, Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors, 10.1103/physrevlett.101.106404
Bibliographic reference Stankovski, Martin ; Antonius, G. ; Waroquiers, David ; Miglio, Anna ; Dixit, H. ; et. al. G0W0 band gap of ZnO: Effects of plasmon-pole models. In: Physical Review B, Vol. 84, no. 24, p. 241201 (2011)
Permanent URL http://hdl.handle.net/2078.1/106901