Density Functional Theory Study of Structural and Electronic Properties of Group V Transition Metal Carbides

Jameson maibam; KH. Kabita; B. Indrajit Sharma; Dinesh chandra Haobijam; R.K. Brojen; R. K. Thapa

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Density Functional Theory Study of Structural and Electronic Properties of Group V Transition Metal Carbides

机译：V族过渡金属碳化物的结构和电子性质的密度泛函理论研究

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The structural and electronic properties of group V transition metal carbides: VC, NbC and TaC are studied using density functional theory with generalized gradient approximation for the exchange and correlation potential. Lattice constants, bulk moduli, elastic constants, energy band diagrams, density of states of the carbides are reported and their trends are discussed. From the band diagrams, the band separation, zone-centre d band splitting, non metal p and s band splitting, width of 2p band, and 4d band explains the insight of electronic structure of these compounds.

机译：V族过渡金属碳化物VC，NbC和TaC的结构和电子性质使用密度泛函理论和广义梯度近似法研究了交换和相关势，并进行了研究。报告了晶格常数，体积模量，弹性常数，能带图，碳化物的态密度，并讨论了它们的趋势。从能带图中，能带分离，区域中心d能带分裂，非金属p和s能带分裂，2p能带宽度和4d能带解释了这些化合物的电子结构。

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《Journal of Nuclear Physics, Material Sciences, Radiation and Applications》 |2016年第2期|共8页
作者
Jameson maibam; KH. Kabita; B. Indrajit Sharma; Dinesh chandra Haobijam; R.K. Brojen; R. K. Thapa;
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Density Functional Theory Study of Structural and Electronic Properties of Group V Transition Metal Carbides

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