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首页> 外文期刊>Physica, B. Condensed Matter >Ab initio study of some fundamental properties of the M _3X (M=Cr, V; X=Si, Ge) compounds
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Ab initio study of some fundamental properties of the M _3X (M=Cr, V; X=Si, Ge) compounds

机译:从头开始研究M _3X(M = Cr,V; X = Si,Ge)化合物的一些基本性质

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摘要

M _3X (M=Cr, V; X=Si, Ge) compounds are studied using first-principles calculations based on the Density Functional Theory (DFT). It is found that the bulk of Cr _3X (X=Si, Ge) compounds are comparable to those of Al _2O _3, the nearest-neighbor distance D _(M-M) and D _(M-X) in these compounds increase and the bulk modulus decrease, there is a strong interaction between M and M (M=Cr the interaction is stronger). Also the interaction between M (M=Cr, V) and X (X=Ge) is negative, an anti-bonding-type interaction is dominant between these atoms.
机译:使用基于密度泛函理论(DFT)的第一原理计算研究了M _3X(M = Cr,V; X = Si,Ge)化合物。发现Cr _3X(X = Si,Ge)化合物的体积与Al _2O _3相当,这些化合物中的最近邻距离D _(MM)和D _(MX)增加并且体积模量降低,则M和M之间存在强相互作用(M = Cr,相互作用更强)。 M(M = Cr,V)和X(X = Ge)之间的相互作用也是负的,在这些原子之间反键型相互作用占主导。

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