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author:

Li, JQ (Li, JQ.) [1] | Zhang, YF (Zhang, YF.) [2] (Scholars:章永凡)

Indexed by:

SCIE PKU CSCD

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.

Keyword:

bulk modulus density of states energy band structure MX (M=Sc, Ti, V X=C, N, O) compounds density functional theory

Community:

  • [ 1 ] Fuzhou Univ, State Key Lab Struct Chem, Dept Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li, JQ]Fuzhou Univ, State Key Lab Struct Chem, Dept Chem, Fuzhou 350002, Peoples R China

Email:

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Source :

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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