Electronic structure of 1T-VSe2
Electronic structure of 1T-VSe2
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1T-VSe2的电子结构
DOI：
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发表时间：
1979
期刊：
影响因子：
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通讯作者：
A. Freeman
中科院分区：
文献类型：
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作者：
A. Zunger;A. Freeman
第一性原理自洽（非muffin-tin）的带结构计算1 T-VSe/sub 2/被用来分析的一些运输和光学性质。该材料似乎是金属的，具有金属d基和非金属p基带之间的特征重叠。发现这些重叠受到（异常高的）c/a比的变化和夹层高度参数z（决定V-Se键长）的敏感调制。这导致了一些有趣的预测与电荷密度波不稳定性的电子结构变化。
A first-principles self-consistent (non-muffin-tin) band-structure calculation on 1T-VSe/sub 2/ is used to analyze some of the transport and optical properties. The material appears to be metallic with characteristic overlaps between the metal d-based and nonmetal p-based bands. These overlaps are found to be sensitively modulated both by the change of the (anomalously high) c/a ratio and by the sandwich height parameter z (determining the V--Se bond length). This leads to a number of interesting predictions regarding the electronic structural changes associated with the charge-density-wave instability.