A Density Functional Study on the Electronic Structures and Mechanic Property of MX (M=Sc, Ti, V; X=C, N, O) Solids

Abstract

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 DFTmethod, and the conductivity of this class of compounds is discussed.

Key words: MX(M=Sc, Ti, V, X=C, N, O) compounds, Density functional theory, Energy band structure, Density of states, Bulk modulus

CLC Number:

O641

TrendMD:

LI Jun-Qian, ZHANG Yong-Fan . A Density Functional Study on the Electronic Structures and Mechanic Property of MX (M=Sc, Ti, V; X=C, N, O) Solids[J]. Chem. J. Chinese Universities, 2001, 22(3): 460.

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A Density Functional Study on the Electronic Structures and Mechanic Property of MX (M=Sc, Ti, V; X=C, N, O) Solids

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