Electronic structure and stability of polymorphous modifications of titanium nionocarbide

Russian Chemical Bulletin

Volumn 49, Issue 10, 2000, Pages 1796-1799

  Ivanovskii, A L ^a   Sofronov, A A ^a  

^a INSTITUTE OF SOLID STATE CHEMISTRY   (Russian Federation)

Author keywords

Chemical bonding; Electronic structure; LMTO TB method; Non empirical quantum chemical calculations; Polymorphous modifications; Quantum chemical calculations; Stability; Tight binding approximation; Titanium monocarbide

Indexed keywords

EID: 0034287182     PISSN: 10665285     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02496357     Document Type: Article

References (26)

1. H. J. Goldschmidt, Interstitial Alloys, London, Butterworths, 1967, 1, 424 pp.
2. L. Toth, Transition Metal Carbides and Nitrides, Academic Press, New York - London, 1971, 278 pp.
3. A. I. Gusev, Nanokristallicheskie materialy: metody polucheniya and svoistva [Nanocrystalline Materials: Preparation and Properties], Izd-vo UrO RAN, Ekaterinburg, 1998, 199 pp. (in Russian).
4. B. C. Guo, K. P. Kern, and A. W. Castleman, Science, 1992, 255, 1411.
5. S. Wei, B. C. Guo, J. Purnell, S. Buzza, and A. W. Castleman, J. Phys. Chem., 1992, 96, 4166.
6. B. C. Guo, S. Wei, J. Purnell, S. Buzza, and A. W. Castleman, Science, 1992, 256, 515.
7. T. Pradeep and P. T. Manoharan, Current Science, 1995, 68, 1017.
8. R. B. King, Izv. Akad. Nauk, Ser. Khim., 1998, 862 [Russ. Chem. Bull., 1998, 47, 833 (Engl. Transl.)].
9. R. B. King, Izv. Akad. Nauk, Ser. Khim., 1998, 862 [Russ. Chem. Bull., 1998, 47, 833 (Engl. Transl.)].
10. H. Sakurai and A. W. Castleman, J. Phys. Chem., 1998, 102, 10486.
11. S. E. Kooi and A. W. Castleman, J. Phys. Chem., 1998, 108, 8864.
12. B. C. Guo, V. Dienet, and Y. Chai, Science, 1992, 257, 1661.
13. W. Sliwa, Trans. Met. Chem., 1996, 21, 583.
14. A. L. Ivanovskii, Kvantovaya khimiya v materialovedenii. Nanotubulyarnye formy veshchestva [Quantum Chemistry in Materials Science. Nanotubular Forms of Matter], Izd. UrO RAN, Ekaterinburg, 1999, 173 pp. (in Russian).
15. P. N. D'yachkov, O. M. Kepp, and A. V. Nikolaev, Macromol. Symp., 1998, 136, 17.
16. A. L. Ivanovskii, A. A. Sofronov, and Yu. N. Makurin, Teor. Eksp. Khim., 1999, 35, 289 [Theor. Exp. Chem., 1999, 35 (Engl. Transl.)].
17. A. L. Ivanovskii, A. A. Sofronov, and Yu. N. Makurin, Teor. Eksp. Khim., 1999, 35, 289 [Theor. Exp. Chem., 1999, 35 (Engl. Transl.)].
18. M. Methfessel, M. van Schlifgaarde, and M. Scheffer, Phys. Rev. Lett., 1993, 70, 29.
19. M. Methfessel, M. van Schlifgaarde, and M. Scheffer, Phys. Rev. Lett., 1993, 72, 209.
20. O. K. Andersen, Phys. Rev. B, 1986, 34, 5253.
21. H. Skriver, The LMTO Method, Springer, Berlin - Heidelberg - New York - Tokyo, 1984, 110 pp.
22. R. Hoffmann, Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, VCH, New York, 1988, 254 pp.
23. S. Alvarez, Tables of Parameters for Extended Hücket Calculations, Barcelona, Univ. Barcelona, 1989, 120 pp.
24. H. Krebs, Grundzuge der Anorganischen Kristallchemie, Ferdinand Enke Verlag, Stuttgart, 1968, 303 pp.
25. A. L. Ivanovskii, V. P. Zhukov, and V. A. Gubanov, Elektronnaya struktura tugoplavkikh karbidov and nitridov perekhodnvkh metallov [Electronic Structure of High-Melting Transition-Metal Carbides and Nitrides], Nauka, Moscow, 1990, 220 pp. (in Russian).
26. A. L. Ivanovskii, A. I. Gusev, and G. P. Shveikin, Kvantovaya khimiya v materialovedenii. Troinye karbidy i nitridy perekhodnykh metallov and elementov IIIb, IVb podgrupp [Quantum Chemistry in Materials Science. Ternary Carbides and Nitrides of Transition Metals and Elements of Subgroups IIIb and IVb], Izd. UrO RAN, Ekaterinburg, 1996, 338 pp. (in Russian).