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首页> 外文期刊>Physical review >First-principles study of the charge ordered phase in κ-D_3(Cat-EDT-TTF/ST)_2: Stability of π-electron deuterium coupled ordering in hydrogen-bonded molecular conductors
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First-principles study of the charge ordered phase in κ-D_3(Cat-EDT-TTF/ST)_2: Stability of π-electron deuterium coupled ordering in hydrogen-bonded molecular conductors

机译：κ-D_3（Cat-EDT-TTF / ST）_2中电荷有序相的第一性原理研究：氢键分子导体中π电子-氘偶联有序的稳定性

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摘要

We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, κ-D_3(Cat-EDT-TTF)_2 and its selenium-substituted analog κ-D_3(Cat-EDT-ST)_2, by means of first-principles density functional theory (DFT) calculations. In these compounds, the charge ordering in the π-electron system is coupled with the ordering of the displacements in the deuteriums forming the hydrogen bond, equally shared by two oxygens in the high-temperature phase. While the structural optimization within the standard DFT method based on the generalized gradient approximation fails to reproduce the structural stability of the charge-ordered phase, we show that a hybrid functional of Heyd, Scuseria, and Ernzerhof can reproduce structural characters of the charge-ordered phase owing to the more localized nature of the wave functions. Furthermore, using the ability of the hybrid functional to predict the electronic and structural properties, we find a stable noncentrosymmetric charge-ordered phase with another pattern of deuterium ordering.
机译：我们研究了氢键分子导体κ-D_3（Cat-EDT-TTF）_2和其硒取代的类似物κ-D_3（Cat-EDT-ST）_2的低温有序相的电子和结构性质，通过第一原理密度泛函理论（DFT）计算。在这些化合物中，π电子系统中的电荷有序与形成氢键的氘中的位移的有序相关，在高温相中氢由两个氧等分地共享。虽然基于广义梯度逼近的标准DFT方法内的结构优化无法重现电荷有序相的结构稳定性，但我们表明Heyd，Scuseria和Ernzerhof的混合功能可以重现电荷有序的结构特征相位由于波函数的局部性更强。此外，利用混合功能预测电子和结构性质的能力，我们发现了稳定的非中心对称电荷有序相和氘的另一种排列模式。

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  • 来源
    《Physical review》 |2020年第4期|045114.1-045114.8|共8页
  • 作者

    Takao Tsumuraya; Hitoshi Seo; Tsuyoshi Miyazaki;

  • 作者单位

    Priority Organization for Innovation and Excellence Kumamoto University 2-39.1 Kurokami Kumamoto 860-8555 Japan;

    Condensed Matter Theory laboratory RIKEN 2.1 Hirosawa Wako Saitama 351-0198 Japan and Center of Emergent Matter Science RIKEN 2.1 Hirosawa Wako Saitama 351-0198 Japan;

    International Center for Materials Nanoarchitectonics (WPI-MANA) National Institute for Materials Science 1.1 Namiki Tsukuba Ibaraki 305-0044 Japan;

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