论文标题
综合$ ab $ $ $ $ initio $调查准二维分子固体的相图
Comprehensive $ab$ $initio$ investigation of the phase diagram of quasi-one-dimensional molecular solids
论文作者
论文摘要
对分子化合物家族TM $ _2 $$ X $调查的$ ab $ $ INITIO $进行了调查，其中TM为TMTSF或TMTTTF，$ X $带Centrosmmortric单价阴离子。通过从第一原理带计算中得出扩展的哈伯型汉密尔顿人，不仅评估了分子间转移积分，还评估了库仑参数，我们在统一相图中讨论了它们的材料依赖性。此外，我们应用多变量的变异蒙特卡洛方法来准确确定对称性的相变，并显示电荷和自旋顺序的发展。我们表明，与材料相关的参数可以作为相关效应，以相对于内部传输积分的筛选现场库仑相互作用$ u $表示，以便全面地理解该系统中的旋转和电荷顺序。
An $ab$ $initio$ investigation of the family of molecular compounds TM$_2$$X$ is conducted, where TM is either TMTSF or TMTTF and $X$ takes centrosymmetric monovalent anions. By deriving the extended Hubbard-type Hamiltonians from first-principles band calculations and evaluating not only the intermolecular transfer integrals but also the Coulomb parameters, we discuss their material dependence in the unified phase diagram. Furthermore, we apply the many-variable variational Monte Carlo method to accurately determine the symmetry-breaking phase transitions, and show the development of the charge and spin orderings. We show that the material-dependent parameter can be taken as the correlation effect, represented by the value of the screened on-site Coulomb interaction $U$ relative to the intrachain transfer integrals, for the comprehensive understanding of the spin and charge ordering in this system.
