论文标题
分子固体中的电子相关性和几何挫败感 - $β^\ prime $ - $ x $ [pd（dmit）$ _ {2} $] $ _ {2} $ _ {2}
Electronic Correlation and Geometrical Frustration in Molecular Solids -- A Systematic ab initio Study of $β^\prime$-$X$[Pd(dmit)$_{2}$]$_{2}$
论文作者
论文摘要
We systematically derive low-energy effective Hamiltonians for molecular solids $β^\prime$-$X$[Pd(dmit)$_{2}$]$_{2}$ ($X$ represents a cation) using ab initio density functional theory calculations and clarify how the cation controls the inter-dimer transfer integrals and the interaction parameters.使用精确的对角线化方法解决了有效模型，并且在$ x $ = etme $ _ {3} $ sb的自旋液体候选候选者周围显示出抗磁性有序力矩被显着抑制，这在实验中报告。我们还表明，几何挫败感和异地相互作用在抑制抗铁磁秩序中起着重要作用。对低能有效的汉密尔顿人的系统推导和分析提供了牢固的基础，以阐明$β^\ prime $ -Etme $ _ {3} $ sb [pd（dmit）$ _ {2} $ _ {2} $ _ {2} $ _ {2} $。
We systematically derive low-energy effective Hamiltonians for molecular solids $β^\prime$-$X$[Pd(dmit)$_{2}$]$_{2}$ ($X$ represents a cation) using ab initio density functional theory calculations and clarify how the cation controls the inter-dimer transfer integrals and the interaction parameters. The effective models are solved using the exact diagonalization method and the antiferromagnetic ordered moment is shown to be significantly suppressed around the spin-liquid candidate of $X$=EtMe$_{3}$Sb, which is reported in experiments. We also show that both the geometrical frustration and the off-site interactions play essential roles in the suppression of antiferromagnetic ordering. This systematic derivation and analysis of the low-energy effective Hamiltonians offer a firm basis to clarify the nature of the quantum spin liquid found in $β^\prime$-EtMe$_{3}$Sb[Pd(dmit)$_{2}$]$_{2}$.
