论文标题
二维分子导体$α$ - （BETS）$ _ 2 $ i $ _3 $的旋转轨道耦合的有效哈密顿式费米的第一原理研究
First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $α$-(BETS)$_2$I$_3$
论文作者
论文摘要
我们采用了第一原理密度功能理论（DFT）计算来表征准二维分子导体中的狄拉克电子$α$ - （BETS）$ _ 2 $ _2 $ _3 $ [= $α$ - （bedtt-tsef）$ _（bedt-tsef）$ _ 2 $ _ 2 $ I $ _3 $]，以低温为30k的温度。我们提供了一个紧密的结合模型，该模型具有从最大局部的Wannier函数评估的分子间转移能，其中相关转移积分的数量相对较大，这是由于SE $ p $ orbitals的DeLailocalized特征。自旋轨道耦合产生了一个外来绝缘状态，间接带隙约为2 meV。我们用接近费米水平的狄拉克锥分析了能量谱，以开发具有现场电位的有效哈密顿量，该型号可以再现DFT带结构获得的光谱。
We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $α$-(BETS)$_2$I$_3$ [= $α$-(BEDT-TSeF)$_2$I$_3$] at a low temperature of 30K. We provide a tight-binding model with intermolecular transfer energies evaluated from maximally localized Wannier functions, where the number of relevant transfer integrals is relatively large due to the delocalized character of Se $p$ orbitals. The spin-orbit coupling gives rise to an exotic insulating state with an indirect band gap of about 2 meV. We analyzed the energy spectrum with a Dirac cone close to the Fermi level to develop an effective Hamiltonian with site-potentials, which reproduces the spectrum obtained by the DFT band structure.
