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首页> 外文期刊>The Journal of Chemical Physics >Structures and electronic phases of the bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF_ clusters and κ-(BEDT-TTF) salts: A theoretical study based on ab initio molecular orbital methods
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Structures and electronic phases of the bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF_ clusters and κ-(BEDT-TTF) salts: A theoretical study based on ab initio molecular orbital methods

机译：双（乙撑二硫）四硫富瓦烯（BEDT-TTF团簇和κ-（BEST-TTF）盐的结构和电子相：基于从头算分子轨道方法的理论研究

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摘要

Electronic and geometrical structures of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) molecules are studied using ab initio molecular orbital methods. The optimized structure of a BEDT-TTF monomer is close to the experimental one within errors of 0.02 A and 0.5 deg in bond length and angle, respectively, except the ethylene group. Ab initio parameters such as transfer integrals and Coulomb interactions are determined from the BEDT-TTF dimer and tetramer calculations. Using model Hamiltonians with the ab initio parameters, we investigate the electronic states based on the exact diagonalization method. The results show that the ground state has antiferromagnetic correlation which is consistent with experimental results. We study the effects of long-range Coulomb interactions employing the 2-D extended Hubbard model with the Hartree-Fock approximation. It is found that the ground state shows various phases; antiferromagnetic, charge ordering, and paramagnetic ones, controlled by the long-range interactions.
机译：使用从头算分子轨道方法研究了双（亚乙基二硫代）四硫富瓦烯（BEDT-TTF）分子的电子和几何结构。 BEDT-TTF单体的优化结构与实验值接近，除了亚乙基外，键长和角度误差分别为0.02 A和0.5度。从BEDT-TTF二聚体和四聚体计算中可以确定从头算起的参数，例如转移积分和库仑相互作用。使用具有从头算参数的模型哈密顿量，我们基于精确的对角化方法研究电子态。结果表明，基态具有反铁磁相关性，与实验结果一致。我们使用Hartree-Fock逼近研究采用2-D扩展Hubbard模型的远程库仑相互作用的影响。发现基态显示出不同的阶段;由远距离相互作用控制的反铁磁，电荷有序和顺磁。

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