Polytypism and Properties of Silicon Carbide
F. Bechstedt
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorP. Käckell
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorA. Zywietz
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorK. Karch
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorB. Adolph
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorK. Tenelsen
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorJ. Furthmüller
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorF. Bechstedt
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorP. Käckell
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorA. Zywietz
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorK. Karch
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorB. Adolph
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorK. Tenelsen
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorJ. Furthmüller
Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, D-07743 Jena, Germany
Search for more papers by this authorAbstract
The relationship between crystal structure and related material properties is discussed for the common 3C, 6H, 4H, and 2H polytypes of SiC. The theoretical results are derived in the framework of well converged density-functional calculations within the local-density approximation and the pseudopotential-plane-wave approach. In the case of electronic excitations additionally quasiparticle corrections are included. The lattice-dynamical properties of the noncubic polytypes are described within a bond-charge model. We focus our attention on the actual atomic structures, the accompanying lattice vibrations, thermodynamical properties, properties of layered combinations of polytypes, optical spectra, and surface equilibrium structures. On the one hand, the influence of the polytype on the material properties is considered. On the other hand, indications for driving forces of the polytypism are extracted.
References
- 1 A. R. Verma and P. Krishna, Polymorphism and Polytypism in Crystals, Wiley New York 1966.
- 2 N. W. Jepps and T. F. Page, Progr. Cryst. Growth Charact. 7, 259 (1983).
- 3 R. S. Ramsdell, Amer. Mineralogist 32, 64 (1947).
- 4 P. Krishna, Crystal Growth and Characterization of Polytype Structures, Pergamon Press, Oxford 1983.
- 5 P. Pirouz and J. W. Yang, Ultramicroscopy 51, 189 (1993).
- 6 W. J. Choyke, D. R. Hamilton, and L. Patrick, Phys. Rev. 133, A 1163 (1964).
- 7 B. Wenzien, P. Käckell, F. Bechstedt, and C. Cappellini, Phys. Rev. B 52, 10897 (1995).
- 8
A. H. Gomesss de Mesquita,
Acta cryst.
23, 610
(1967).
10.1107/S0365110X67003275 Google Scholar
- 9 H. Schulz and K. H. Thiemann, Solid State Commun. 32, 783 (1979).
- 10 G. L. Vignoles, J. Crystal Growth 118, 430 (1992).
- 11 P. Hohenberg and W. Kohn, Phys. Rev. 136, B 864 (1964).
- 12 W. Kohn and L. Sham, Phys. Rev. 140, A 1133 (1965).
- 13 D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
- 14 J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
- 15 S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987).
- 16 P. Giannozzi, S. De Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B 43, 7231 (1991).
- 17 X. Gonze and J. P. Vigneron, Phys. Rev. B 39, 13120 (1989).
- 18 K. Karch, F. Bechstedt, P. Pavone, and D. Strauch, Phys. Rev. B 53, 13400 (1996).
- 19 K. Karch, P. Pavone, W. Windl, D. Strauch, and F. Bechstedt, Internat. J. Quantum Chem. 56, 801 (1995).
- 20 K. Karch and F. Bechstedt, Europhys. Lett. 35, 195 (1996).
- 21 K. Karch, F. Bechstedt, P. Pavone, and D. Strauch, J. Phys.: Condensed Matter 8, 2945 (1996).
- 22 G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
- 23 X. Gonze, R. Stumpf, and M. Scheffler, Phys. Rev. B 44, 8503 (1991).
- 24
N. Troullier and
J. L. Martins,
Phys. Rev. B
43, 1993
(1990).
10.1103/PhysRevB.43.1993 Google Scholar
- 25 L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
- 26 R. Stumpf and M. Scheffler, Comput. Phys. Commun. 79, 447 (1994).
- 27 B. Wenzien, Käckell, and F. Bechstedt, Surface Sci. 307/309, 989 (1994).
- 28 D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
- 29 G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994).
- 30 G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996).
- 31 R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
- 32 P. Vinet, J. Ferrante, J. R. Smith, and J. H. Rose, J. Phys. C 19, L467 (1986).
- 33 D. J. Chadi and M. L. Cohen, Phys. Rev. B 8, 5747 (1973).
- 34 H. J. Monkhorst and J. K. Pack, Phys. Rev. B 13, 5188 (1976).
- 35 J. Furthmüller, P. Käckell, and F. Bechstedt, unpublished.
- 36 P. Käckell, B. Wenzien, and F. Bechstedt, Phys. Rev. B 50, 17037 (1994).
- 37 F. Bechstedt, Adv. Solid State Phys. 32, 161 (1992).
- 38 B. Wenzien, G. Cappellini, and F. Bechstedt, Phys. Rev. B 51, 14071 (1995).
- 39 B. Adolph, V. Gavrilenko, K. Tenelsen, F. Bechstedt, and R. Del Sole, Phys. Rev. B 53, 9797 (1996).
- 40 K. Karch, P. Pavone, A. P. Mayer, F. Bechstedt, and D. Strauch, Physica 219/220B, 448 (1996).
- 41 M. Hofmann, A. Zywietz, K. Karch, and F. Bechstedt, Phys. Rev. B 50, 13401 (1994).
- 42 R. W. G. Wyckhoff, Crystal Structures, Interscience Publishers, New York 1964.
- 43 Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, Vol. 17a, new Series, Ed. K.-H. Hellwege and O. Madelung, Springer-Verlag, Berlin 1982.
- 44 A. Bauer, S. Kräusslich, L. Dressler, P. Kuschnerus, S. Wolf, K. Goetz, R. Käckell, S. Furthmüller, and F. Bechstedt, Phys. Rev. B, submitted.
- 45 R. F. Adamsky and K. M. Merz, Z. Krist. 111, 350 (1959).
- 46 K. Karch, G. Wellenhofer, P. Pavone, U. Rössler, and D. Strauch, in: Proc. 22nd Internat. Conf. Phys. Semicond., Ed. D. Lockwood, World Scientific Publ. Co., Singapore 1995 (p. 401).
- 47 C. H. Park, B.-H. Cheong, K.-H. Lee, and K. J. Chang, Phys. Rev. B 49, 4485 (1994).
- 48 E. Wigner, Trans. Faraday Soc. 34, 678 (1938).
- 49 C. Cheng, R. J. Needs, V. Heine, and N. Churcher, Europhys. Lett. 3, 475 (1987).
- 50 C. Cheng, R. J. Needs, and V. Heine, J. Phys. C 21, 1049 (1988).
- 51 C. Cheng, V. Heine, and R. J. Needs, J. Phys.: Condensed Matter 2, 5115 (1990).
- 52 W. R. L. Lambrecht, B. Segall, M. Methfessel, and M. v. Schilfgaarde, Phys. Rev. B 44, 1685 (1991).
- 53 J. Furthmüller, private communication.
- 54 C.-Y. Yeh, Z. W. Lu, S. Froyen, and A. Zunger, Phys. Rev. B 46, 10086 (1992).
- 55 A. Zywietz, K. Karch, and F. Bechstedt, Phys. Rev. B 54, 1791 (1996).
- 56 D. W. Feldmann, J. Parker, W. J. Choyke, and L. Patrick, Phys. Rev. 173, 787 (1968).
- 57 W. J. Choyke, R. P. Devaty, L. L. Clemen, M. F. Macmillan, and M. Yoganathan, in: Proc. 6th Internat. Conf. SiC and Related Materials, Kyoto 1995, Ed. S. Nakashima, Inst. Phys. Conf. Ser. 142, 257 (1996).
- 58 I. Ivanov, A. Henry, U. Lindefeldt, C. Persson, T. Egilsson, O. Kordina, C. Hallin, B. Monemar, and E. Janzen, in: Proc. 23rd Internat. Conf. Phys. Semiconductors, World Scientific Publ. Co., Singapore 1996 (p. 233).
- 59 P. Käckell, B. Wenzien, and F. Bechstedt, Phys. Rev. B 50, 10761 (1994).
- 60 C. Persson and U. Lindefelt, Phys. Rev. B 54, 10257 (1996).
- 61 D. Volm, B. K. Meyer, D. M. Hofmann, W. M. Chen, N. T. Son, C. Persson, U. Lindefelt, O. Kordina, E. Sörman, A. O. Konstantinov, B. Monemar, and E. Janzen, Phys. Rev. B 53, 15409 (1996).
- 62 N. T. Son, O. Kordina, A. O. Konstantinov, W. M. Chen, E. Sörman, B. Monemar, and E. Janzen, Appl. Phys. Lett. 65, 3209 (1994).
- 63 B. Wenzien, P. Käckell, and F. Bechstedt, in: Proc. 5th SiC Conf., Washington 1993, Inst. Phys. Conf. Ser. 137, 223 (1994).
- 64 W. R. Lambrecht and B. Segall, Phys. Rev. B 52, R2249 (1995).
- 65 C. Cheng, V. Heine, and I. L. Jones, J. Phys.: Condensed Matter 2, 5097 (1990).
- 66 J. von Boehm and P. Bak, Phys. Rev. Lett. 42, 122 (1979).
- 67 J. J. A. Shaw and V. Heine, Condensed Matter 2, 4351 (1990).
- 68 V. Heine, C. Cheng, and R. J. Needs, J. Amer. Ceram. Soc. 74, 2630 (1991).
- 69 D. Pandey, Phase Transitions 16/17, 247 (1989).
- 70 B. Adolph, K. Tenelsen, V. I. Gavrilenko, and F. Bechstedt, Phys. Rev. B 55, 1422 (1997).
- 71 V. I. Gavrilenko and F. Bechstedt, Phys. Rev. B 54, 13416 (1996); B 55, 4343 (1997).
- 72 M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev. B 48, 17791 (1993).
- 73 W. H. Backes, P. A. Bobbert, and W. van Haeringen, Phys. Rev. B 51, 4960 (1995).
- 74 W. R. L. Lambrecht, B. Segall, M. Yoganathan, W. Suttrop, R. P. Devaty, W. J. Choyke, J. A. Edmond, J. A. Powell, and M. Alouani, Appl. Phys. Lett. 63, 2747 (1993).
- 75 W. R. L. Lamprecht, B. Segall, M. Yoganathan, W. Suttrop, R. P. Devaty, W. J. Choyke, J. A. Edmond, J. A. Powell, and M. Alouani, Phys. Rev. B 50, 10722 (1994).
- 76 G. Wellenhofer, K. Karch, P. Pavone, U. Rössler, and D. Strauch, Phys. Rev. B 53, 6071 (1996).
- 77 J. Cheng, Z. H. Levine, and J. W. Wilkins, Phys. Rev. B 50, 11514 (1994).
- 78 T. Sugii, T. Aoyama, and T. Ito, J. Electrochem. Soc. 137, 989 (1990).
- 79 H. Matsunami, Physica 185B, 65 (1993).
- 80 A. Fissel, B. Schröter, and W. Richter, Appl. Phys. Lett. 66, 3182 (1995).
- 81 A. Fissel, U. Kaiser, K. Pfennighaus, B. Schröter, and W. Richter, Appl. Phys. Lett. 68, 1204 (1996).
- 82 M. Murayama and T. Nakayama, Phys. Rev. B 49, 4710 (1994).
- 83 A. Qteish, V. Heine, and R. J. Needs, Physica 185B, 366 (1993).
- 84 F. Bechstedt and R. Enderlein, Semiconductor Surfaces and Interfaces, Akademie Verlag, Berlin 1988.
- 85 F. Bechstedt and P. Käckell, Phys. Rev. Lett. 75, 2180 (1995).
- 86 P. Käckell and F. Bechstedt, Mater. Sci. and Engng. B 37, 224 (1996).
- 87 J. E. Northrup and J. Neugebauer, Phys. Rev. B 52, 17001 (1995).
- 88 F. Owman and P. Martensson, Surface Sci. 330, L639 (1995).
- 89 J. Pollmann, private communication.
- 90 A. Fissel, U. Kaiser, E. Ducke, B. Schröter, and W. Richter, J. Crystal Growth 154, 72 (1995).
- 91 A. Fissel, U. Kaiser, K. Pfennighaus, E. Ducke, B. Schröter, and W. Richter, Proc. Conf. Silicon Carbide and Related Materials, Kyoto (Japan) 1995, Inst. Phys. Conf. Ser. 142, 121 (1996).
- 92 B. Schröter and A. Fissel, private communication.
- 93 R. Kaplan, Surface Sci. 215, 111 (1989).
