Foundations of ab initio simulations of electric charges and fields at semiconductor surfaces within slab models

Journal of Applied Physics

Volumn 114, Issue 14, 2013, Pages

  Krukowski, Stanisław ^a,b   Kempisty, Paweł ^a   Stra̧k, Paweł ^a  

^a INSTITUTE OF HIGH PRESSURE PHYSICS   (Poland)

^b UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO SIMULATIONS; CHARGED SURFACE STATE; EXPLICIT DEPENDENCES; POTENTIAL PROFILES; PRECISE SIMULATION; SEMI-CONDUCTOR SURFACES; TERMINATION CHARGES; TWO CONTROL PARAMETERS;

POINT DEFECTS; SILICON CARBIDE;

COMPUTER SIMULATION;

EID: 84885999111     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4824800     Document Type: Article

References (40)

1. R. M. Feenstra, J. E. Northrup, and J. Neugebauer, MRS Internet J. Nitride Semicond. Res. 7, 3 (2002).
2. A. Catellani and G. Galli, Prog. Surf. Sci. 69, 101 (2002). 10.1016/S0079-6816(01)00048-X (Pubitemid 33098929)
3. C. Wöll, Prog. Surf. Sci. 82, 55 (2007). 10.1016/j.progsurf.2006.12. 002 (Pubitemid 46529412)
4. G. te Velde and E. J. Baerends, Chem. Phys. 177, 399 (1993). 10.1016/0301-0104(93)80021-Z
5. G. te Velde and E. J. Baerends, Phys. Rev. B 44, 7888 (1991). 10.1103/PhysRevB.44.7888
6. G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992). 10.1016/0021-9991(92)90277-6
7. P. E. M. Siegbahn, L. G. M. Pettersson, and U. Wahlgren, J. Chem. Phys. 94, 4024 (1991). 10.1063/1.460679
8. M. A. Nygren and P. E. M. Siegbahn, J. Phys. Chem. 96, 7579 (1992). 10.1021/j100198a018
9. V. Russier and C. Mijoule, J. Phys.: Condens. Matter 3, 3193 (1991). 10.1088/0953-8984/3/18/013
10. V. Russier, D. R. Salahub, and C. Mijoule, Phys. Rev. B 42, 5046 (1990). 10.1103/PhysRevB.42.5046
11. M. D. Pashley, Phys. Rev. B 40, 10481 (1989). 10.1103/PhysRevB.40.10481
12. S. Krukowski, P. Kempisty, and P. Strak, J. Appl. Phys. 105, 113701 (2009). 10.1063/1.3130156
13. P. Kempisty, S. Krukowski, P. Strak, and K. Sakowski, J. Appl. Phys. 106, 054901 (2009). 10.1063/1.3204965
14. P. Kempisty, P. Strak, and S. Krukowski, Surf. Sci. 605, 695 (2011). 10.1016/j.susc.2011.01.005
15. P. Kempisty and S. Krukowski, J. Appl. Phys. 112, 113704 (2012). 10.1063/1.4768256
16. P. Kempisty and S. Krukowski, J. Cryst. Growth 358, 64 (2012). 10.1016/j.jcrysgro.2012.08.004
17. J. Sołtys, J. Piechota, M. Łopuszynski, and S. Krukowski, New J. Phys. 12, 043024 (2010). 10.1088/1367-2630/12/4/043024
18. E. Artacho, J. M. Cela, J. D. Gale, A. García, J. Junquera, R. M. Martin, P. Ordejón, D. Sánchez-Portal, and J. M. Soler, User's Guide SIESTA 3.1 (Fundación General Universidad Autónoma de Madrid, Madrid, 1996-2011).
19. O. Ambacher, H. Angerer, R. Dimitrov, W. Rieger, M. Stutzmann, G. Dollinger, and A. Bergmaier, Phys. Status Solidi A 159, 105 (1997). 10.1002/1521-396X(199701)159:1<105::AID-PSSA105>3.0.CO;2-H
20. W. R. Wampler and S. M. Myers, J. Appl. Phys. 94, 5682 (2003). 10.1063/1.1616986
21. P. Kempisty, P. Strak, K. Sakowski, and S. Krukowski, " Energy of adsorption at semiconducting surfaces with Fermi level differently pinned-ab initio study.," e-print arXiv:1307.5778.
22. S. Krukowski, P. Kempisty, and P. Strak, J. Appl. Phys. 114, 063507 (2013) 10.1063/1.4817903.
23. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996). 10.1103/PhysRevB.53.R10441
24. J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002). 10.1088/0953-8984/14/11/302 (Pubitemid 34288362)
25. E. Artacho, E. Anglada, O. Diéguez, J. D. Gal, A. Garcia, J. Junquera, R. M. Martin, P. Ordejón, J. M. Pruneda, D. Sánchez-Portal, and J. M. Soler, J. Phys.: Condens. Matter 20, 064208 (2008). 10.1088/0953-8984/20/6/064208 (Pubitemid 351622643)
26. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991); 10.1103/PhysRevB.43.1993
27. N. Troullier and J. L. Martins, Phys. Rev. B 43, 8861 (1991). 10.1103/PhysRevB.43.8861
28. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
29. Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006). 10.1103/PhysRevB.73.235116 (Pubitemid 43912045)
30. M. Leszczynski, H. Teisseyre, T. Suski, I. Grzegory, M. Bockowski, J. Jun, S. Porowski, K. Pakula, J. M. Baranowski, C. T. Foxon, and T. S. Cheng, Appl. Phys. Lett. 69, 73 (1996). 10.1063/1.118123
31. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
32. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
33. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
34. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
35. S. P. Łepkowski and J. A. Majewski, Phys. Rev. B 74, 035336 (2006). 10.1103/PhysRevB.74.035336 (Pubitemid 44128404)
36. See http://www.ioffe.rssi.ru/SVA/NSM/Semicond/SiC/index.html for physical properties of SiC.
37. Properties of Advanced Semiconductor Materials: GaN, AIN, InN, BN, SiC, SiGe, edited by, M. E. Levinshtein, S. L. Rumyantsev, and, M. S. Shur, (Wiley, New York, 2001), pp. 93-148.
38. H. Schulz and K. Thiemann, Solid State Commun. 32, 783 (1979). 10.1016/0038-1098(79)90754-3 (Pubitemid 10452608)
39. R. Seiwatz and M. Green, J. Appl. Phys. 29, 1034 (1958). 10.1063/1.1723358
40. W. Mönch, Semiconductor Surface and Interfaces (Springer-Verlag, Berlin, 1993), pp. 19-22.