利用强相关电子计算了CdO晶体的电子能带

2012 IEEE International Conference on Oxide Materials for Electronic Engineering (OMEE) Pub Date : 2012-09-01 DOI:10.1109/OMEE.2012.6464813

S. Syrotyuk, V. Shved

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引用次数: 1

摘要

在投影增广波(PAW)的形式下计算了电子能带和态密度。PBE交换相关函数给出了不存在与实验相反的间隙。精确交换的计算大大改善了直接和间接带间间隙的计算结果。

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Electron energy bands of CdO crystal evaluated with accounting of the strong correlated electrons

The electron energy bands and densities of states have been calculated within the projector augmented waves (PAW) formalism. The PBE exchange-correlation functional gives the absence of the gap contrary to the experiment. The account of the exact exchange substantially improves the results for direct and indirect interband gaps.

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来源期刊

2012 IEEE International Conference on Oxide Materials for Electronic Engineering (OMEE)

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