caa a22 4500 475760492 CHVBK 20180406123549.0 cr unu---uuuuu 170329e20001001xx s 000 0 eng 10.1007/BF02496357 doi (NATIONALLICENCE)springer-10.1007/BF02496357 Electronic structure and stability of polymorphous modifications of titanium monocarbide [Elektronische Daten] [A. Ivanovskii, A. Sofronov] The electronic structures and stabilities of five polymorphous modifications (PM) of titanium monocarbide, TiC, with the NaCl (Bl), CsCl (B2), zinc blende (B3), würtzite (B4), and NiAs (B8) structural types. were studied by the non-empirical, self-consistent linear "muffin-tin” orbital-tight-binding (LMTO-TB) method. The equilibrium unit cell volumes. latice parameters, and the densities of electronic states were calculated. Depending on the structural type (coordination number, CN), the PM of TiC possess essentially different conducting properties (semimetallic for CN 6 (B1, B8), metallic for CN 8 (B2), and semiconducting for CN 4 (B3, B4)). Based on the results of calculations of the total band energies, it was found that the stabilities of these PM of TiC decrease in the order B1>B8>B3>≈B4>B2. The nature of chemical bonding in the five PM of TiC was analyzed in the tight-binding approximation with EHT parametrization. Kluwer Academic/Plenum Publishers, 2000 titanium monocarbide nationallicence polymorphous modifications nationallicence electronic structure nationallicence quantum-chemical calculations nationallicence tight-binding approximation nationallicence non-empirical quantum-chemical calculations nationallicence LMTO-TB method nationallicence stability nationallicence chemical bonding nationallicence Ivanovskii A. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 ul. Pervomaiskaya, 620219, Ekaterinburg, Russian Federation aut Sofronov A. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 ul. Pervomaiskaya, 620219, Ekaterinburg, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/10(2000-10-01), 1796-1799 1066-5285 49:10<1796 2000 49 11172 https://doi.org/10.1007/BF02496357 text/html Onlinezugriff via DOI 1 brief-communication jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02496357 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ivanovskii A. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 ul. Pervomaiskaya, 620219, Ekaterinburg, Russian Federation aut NATIONALLICENCE 700 1- Sofronov A. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 ul. Pervomaiskaya, 620219, Ekaterinburg, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/10(2000-10-01), 1796-1799 1066-5285 49:10<1796 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer