The study of the energy band structures of TiC,VC, Ti4C3 and V4C3 by the LMTO-ASA method |
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| Institution: | 1. Quantum Beam Science Center, Japan Atomic Energy Agency, SPring-8, Sayo, Hyogo 679-5148, Japan;2. Research Reactor Institute, Kyoto University, Sennan, Osaka 590-0494, Japan;3. Department of Electronics and Informatics, Gunma University, Kiryu, Gunma 376-8515, Japan;1. University of Silesia, Institute of Technology and Mechatronics, 12 Zytnia Str., Sosnowiec, 41-200 Poland;2. University of Silesia, Institute of Chemistry, 9 Szkolna Str., Katowice, 40-007 Poland;1. Department of Chemistry, Panjab University, Chandigarh 160014, India;2. Department of Science and Technology, DST, New Delhi, India;3. Department of Pharmacology and Toxicology, NIPER, SAS Nagar-160062, Punjab, India;1. Siberian Federal University, 79 Svobodny pr., Krasnoyarsk 660041, Russia;2. L.V. Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk 660036, Russia;3. Kyungpook National University, 80 Daehakro, Bukgu, Daegu 41566, South Korea |
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| Abstract: | The energy band structures of TiC, VC, Ti4C3 and V4C3 have been studied by the linear muffin-tin-orbital method (LMTO). The influence of vacancies on the density of states (DOS) in the 2s C-band is a uniform reduction and a narrowing of this DOS. The splitting of the peak in the low-energy part of the 2p C, 3d Me-band (Me = Ti, V) is observed, while in the neighbourhood of the Fermi energy two peaks of DOS appear which consist of 3d Me- and vacancy states. Under the influence of vacancies the electronic charge in the carbon atomic sphere is shifted partly into the vacancy sphere. For Ti4C3, the increase of the Fermi energy and DOS at this energy is observed, while in the case of V4C3 these values decrease. In the presence of vacancies a contraction of crystal lattice is observed while the bulk moduli of TiC and VC diminish which is most pronounced for VC. The results are compared with previous data obtained by the LCAO coherent potential and APW calculations and with the experimental data concerning the DOS at the Fermi energy. |
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