Strain effects and band parameters in MgO, ZnO, and CdO

Applied Physics Letters

Volumn 101, Issue 15, 2012, Pages

  Yan, Qimin ^a   Rinke, Patrick ^a,b   Winkelnkemper, Momme ^c   Qteish, Abdallah ^d   Bimberg, Dieter ^c   Scheffler, Matthias ^a,b   Van De Walle, Chris G ^a  

^a Santa Barbara   (United States)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^c TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^d YARMOUK UNIVERSITY   (Jordan)

Author keywords

[No Author keywords available]

Indexed keywords

BAND PARAMETERS; CONSISTENT SETS; EFFECTIVE MASS; GENERALIZED GRADIENT APPROXIMATIONS; LOCAL-DENSITY; MGO; QUASI-PARTICLE ENERGY CALCULATIONS; SPLITTINGS; STRAIN DEFORMATION; STRAIN EFFECT; STRAIN PARAMETERS; WURTZITE PHASE; ZNO;

DENSITY FUNCTIONAL THEORY; ZINC OXIDE; ZINC SULFIDE;

CADMIUM COMPOUNDS;

EID: 84867509193     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4759107     Document Type: Article

References (30)

1. A. P. Ramirez, Science 315, 1377 (2007). 10.1126/science.1138578
2. A. Janotti and C. G. Van de Walle, Rep. Prog. Phys. 72, 126501 (2009). 10.1088/0034-4885/72/12/126501
3. H. von Wenckstern, R. Schmidt-Grund, C. Bundesmann, A. Müller, C. P. Dietrich, M. Stölzel, M. Lange, and M. Grundmann, The (Mg,Zn)O Alloy, Handbook of Zinc Oxide and Related Materials Vol. 1 Materials (Taylor and Francis, Florida, USA, 2011).
4. H. Frenzel, A. Lajn, H. von Wenckstern, M. Lorenz, F. Schein, Z. Zhang, and M. Grundmann, Adv. Mater. 22, 5332 (2010). 10.1002/adma.201001375
5. X. Wang, C. J. Summers, and Z. L. Wang, Nano Lett. 4, 423 (2004). 10.1021/nl035102c
6. S. Blumstengel, S. Sadofev, C. Xu, J. Puls, R. L. Johnson, H. Glowatzki, N. Koch, and F. Henneberger, Phys. Rev. B 77, 085323 (2008). 10.1103/PhysRevB.77.085323
7. S. Sadofev, S. Blumstengel, J. Cui, J. Puls, S. Rogaschewski, P. Schäfer, Y. G. Sadofyev, and F. Henneberger, Appl. Phys. Lett. 87, 091903 (2005). 10.1063/1.2034113
8. A. Tsukazaki, A. Ohtomo, T. Kita, Y. Ohno, H. Ohno, and M. Kawasaki, Science 315, 1388 (2007). 10.1126/science.1137430
9. P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, J. Neugebauer, and M. Scheffler, Phys. Rev. B 77, 075202 (2008). 10.1103/PhysRevB.77.075202
10. D. W. Langer and R. N. Euwema, Phys. Rev. B 2, 4005 (1970). 10.1103/PhysRevB.2.4005
11. J. Wrzesinski and D. Frohlich, Phys. Rev. B 56, 13087 (1997). 10.1103/PhysRevB.56.13087
12. A. Janotti and C. G. Van de Walle, Phys. Rev. B 75, 121201 (2007). 10.1103/PhysRevB.75.121201
13. W. J. Fan, J. B. Xia, P. A. Agus, S. T. Tan, S. F. Yu, and X. W. Sun, J. Appl. Phys. 99, 013702 (2006). 10.1063/1.2150266
14. H. Rozale, B. Bouhafs, and P. Ruterana, Superlattices Microstruct. 42, 165 (2007). 10.1016/j.spmi.2007.04.007
15. A. Schleife, F. Fuchs, C. Rödl, J. Furthmüller, and F. Bechstedt, Phys. Status Solidi B 246, 2150 (2009). 10.1002/pssb.200945204
16. Q. Yan, P. Rinke, M. Scheffler, and C. G. Van de Walle, Semicond. Sci. Technol. 26, 014037 (2011). 10.1088/0268-1242/26/1/014037
17. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
18. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). 10.1063/1.2204597
19. Q. Yan, P. Rinke, M. Scheffler, and C. G. Van de Walle, Appl. Phys. Lett. 95, 121111 (2009). 10.1063/1.3236533
20. P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler, New J. Phys. 7, 126 (2005). 10.1088/1367-2630/7/1/126
21. M. M. Rieger, L. Steinbeck, I. White, H. Rojas, and R. Godby, Comput. Phys. Commun. 117, 211 (1999). 10.1016/S0010-4655(98)00174-X
22. S. Boeck, C. Freysoldt, A. Dick, L. Ismer, and J. Neugebauer, Comput. Phys. Commun. 182, 543 (2011). 10.1016/j.cpc.2010.09.016
23. B.-C. Shih, Y. Xue, P. Zhang, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. 105, 146401 (2010). 10.1103/PhysRevLett.105.146401
24. C. Friedrich, M. C. Müller, and S. Blügel, Phys. Rev. B 83, 081101(R) (2011). 10.1103/PhysRevB.83.081101
25. See supplementary material at http://dx.doi.org/10.1063/1.4759107 E-APPLAB-101-033243 for details of convergence studies; details of effective mass calculations and comparison; and the dependence of band parameters and deformation potentials of ZnO on the mixing parameter.
26. Semiconductors-Basic Data, 2nd revised ed., edited by, O. Madelung, (Springer, Berlin, 1996).
27. D. C. Reynolds, D. C. Look, B. Jogai, C. W. Litton, G. Cantwell, and W. C. Harsch, Phys. Rev. B 60, 2340 (1999). 10.1103/PhysRevB.60.2340
28. G. L. Bir and G. E. Pikus, Symmetry and Strain-Induced Effects in Semiconductors (Wiley, New York, 1974).
29. Q. Yan, P. Rinke, M. Scheffler, and C. G. Van de Walle, Appl. Phys. Lett. 97, 181102 (2010). 10.1063/1.3507289
30. W. Fan, A. Abiyasa, S. Tan, S. Yu, X. Sun, J. Xia, Y. Yeo, M. Li, and T. Chong, J. Cryst. Growth 287, 28 (2006). 10.1016/j.jcrysgro.2005.10.037