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中国物理学会期刊

Co3Ti和CoTi的电子结构及结合能

CSTR: 32037.14.aps.46.2426

COHESIVE ENERGIES AND ELECTRONIC STRUCTURES OF Co3Ti AND CoTi

CSTR: 32037.14.aps.46.2426
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  • 利用紧束缚线性mufin-tin轨道(TB-LMTO)方法,计算了金属间化合物Co3Ti和CoTi的电子结构.得到了它们的晶格常量与体弹性模量以及结合能.所得结果与实验及其它理论的结果符合得较好.

     

    Electronic structure calculations using the tight-binding linear muffin-tin orbital (TB-LMTO) method have been performed for two cobalt titanides, viz. Co3Ti and CoTi. The ab initio curves of cohesive energies vs lattice constants and density of states(DOS) have been obtained. The lattice constants and bulk moduli are in good agreement with the experimental values.

     

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