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Abstract:
The electronic structures and mechanic properties of MX (M=Sc, Ti, V; X=C, N, O) solids are investigated by using density functional theory(DFT). The results show that the mononitrides have the greatest bulk modulus. Under high compression, the calculations indicate that all compounds will undergo a structural phase transition from NaCl to CsCl structure, and the transition volume decreases from MC --> MN --> MO. The band structures and density of states of each compound are also calculated by DFT method, and the conductivity of this class of compounds is discussed.
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CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN: 0251-0790
CN: 22-1131/O6
Year: 2001
Issue: 3
Volume: 22
Page: 460-464
0 . 9 0 4
JCR@2001
0 . 7 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:2
Cited Count:
WoS CC Cited Count: 1
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 0
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