DFT屏蔽交换法研究石墨烯相关材料的电子性质
DFT screened-exchange approach for investigating electronical properties of graphene-related materials
摘要：
采用密度泛函理论（DFT）框架下的屏蔽交换LDA方法（sX-LDA）对石墨烯和锯齿形石墨烯纳米带的能带结构进行了从头计算.在这种方法中的非局域电子-电子相互作用的结果在重整化的电子能带结构和费米速度相比，局域密度近似（LDA）内的计算给出了良好的协议与实验。类似地，锯齿形纳米带（ZGNR）中的带隙加宽超过200%，与基于准粒子能带结构的过去研究的带隙具有相似的量级。与LDA和GGA-PW 91计算结果相比，我们发现非局域交换对ZGNRs电子基态的自旋极化有明显的影响。
英文摘要：
We present ab initio calculations of the bandstructure of graphene and of short zigzag graphene nanoribbons by the screened-exchange-LDA method (sX-LDA) within the framework of density functional theory (DFT). The inclusion of non-local electron-electron interactions in this approach results in a renormalization of the electronic bandstructure and the Fermi velocity compared to calculations within local density approximation (LDA) gives good agreement with experiment. Similarly, the band gaps in zigzag nanoribbons (ZGNR) are widened by more than 200%, being of similar magnitude than bandgaps from past studies based on quasiparticle bandstructures. We found a noticeable effect of non-local exchange on the spin-polarization of the electronic ground state of ZGNRs, compared to LDA and GGA-PW91 calculations.
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