Dependence of energy gaps and effective masses on atomic positions in hexagonal SiC
Dependence of energy gaps and effective masses on atomic positions in hexagonal SiC
复制标题
六方碳化硅中能隙和有效质量对原子位置的依赖性
DOI：
10.1063/1.371475
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发表时间：
1999
期刊：
影响因子：
--
通讯作者：
U. Lindefelt
中科院分区：
文献类型：
--
作者：
C. Persson;U. Lindefelt
我们已经进行了几个带结构计算2 H-，4 H-，和6 H-SiC，使用不同的晶格常数和基础原子的位置，以调查的电子结构的敏感性和解释不同作者之间的能带结构结果的差异。结果表明，即使是很小的基础原子位置的变化有强烈的影响，晶体场分裂，而在基本带隙，自旋轨道分裂，和有效的电子和空穴质量的相对变化几乎可以忽略不计。计算方法基于密度泛函理论中的局域密度近似。
We have performed several band structure calculations on 2H–, 4H–, and 6H–SiC, using different lattice constants and basis atom positions in order to investigate the sensitivity of the electronic structure and explain the discrepancies in band structure results between different authors. It is shown that even small changes in the basis atom positions have a strong impact on the crystal-field splitting, whereas the relative changes in the fundamental band gap, the spin-orbit splitting, and the effective electron and hole masses are practically negligible. The computational method was based on the local density approximation within the density functional theory.