论文标题
Q1D有机金属材料中PEIERL和电荷密度波相的高通量设计
High-Throughput Design of Peierls and Charge Density Wave Phases in Q1D Organometallic Materials
论文作者
论文摘要
一个未发生的相的软音模式编码材料对对称性降低的偏好。但是，证据很少，对于不稳定的声子波形的倒数与稳定变形相中的公式单位数量之间的关系。这种“ 1/q*-riterion”具有材料的第一原理设计的巨大潜力，尤其是在低维度中。我们验证包含1199个环金属单元的Q1D材料空间上的方法，并确定在未发生的（1个单位），PEIERLS（2个单位），电荷密度波（3-5个单位）或长波（> 5个单位）相的稳定的候选物中。我们重点介绍了表现出差距开张的材料以及不常见的缝隙PEIERLS转变，并讨论了一个稳定为电荷密度波绝缘子的示例案例。我们通过交互式可公开访问的大数据分析平台（http://moldis.tifrh.res.in/data/rmq1d）介绍了本研究生成的数据，促进了无限和无缝数据挖掘的探索。
Soft-phonon modes of an undistorted phase encode a material's preference for symmetry lowering. However, the evidence is sparse for the relationship between an unstable phonon wavevector's reciprocal and the number of formula units in the stable distorted phase. This "1/q*-criterion" holds great potential for the first-principles design of materials, especially in low-dimension. We validate the approach on the Q1D materials space containing 1199 ring-metal units and identify candidates that are stable in undistorted (1 unit), Peierls (2 units), charge density wave (3-5 units), or long wave (>5 units) phases. We highlight materials exhibiting gap-opening as well as an uncommon gap-closing Peierls transition, and discuss an example case stabilized as a charge density wave insulator. We present the data generated for this study through an interactive publicly accessible Big Data analytics platform (http://moldis.tifrh.res.in/data/rmq1d) facilitating limitless and seamless data-mining explorations.
