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Abstract:
Using the density function theory method based on the first principle, the electronic structures of TiC solid with the NaCl, WC and CsCl phases have been investigated. The calculated results indicate that, at the zero pressure, the order of relative stability for the three phases is NaCl phase>WC phase> CsCl phase, and this order can be explained by comparing the electronic states near the Fermi level. As the pressure increases, the CsCl phase is to be stable and the structural phase transitions from NaCl phase to CsCl phase occurs at about 475.9 GPa. The transition from CsCl phase to WC phase needs more higher pressure. Furthermore, the pressure-induced influences on the band structures, chemical bonding and charge densities of the three phases are also discussed.
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CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN: 0251-0790
CN: 22-1131/O6
Year: 2003
Issue: 5
Volume: 24
Page: 863-867
0 . 7 9 6
JCR@2003
0 . 7 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:2
Cited Count:
WoS CC Cited Count: 2
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 3
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