Exciton dispersion from first principles

Matteo Gatti; Francesco Sottile

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Exciton dispersion from first principles

机译：激子从第一原理扩散

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We present a scheme to calculate exciton dispersions in real materials that is based on the first-principles many-body Bethe-Salpeter equation. We assess its high level of accuracy by comparing our results for LiF with recent inelastic x-ray scattering experimental data on a wide range of energy and momentum transfer. We show its great analysis power by investigating the role of the different electron-hole interactions that determine the exciton band structure and the peculiar "exciton revival" at large momentum transfer. Our calculations for solid argon are a prediction and a suggestion for future experiments. These results demonstrate that the first-principles Bethe-Salpeter equation is able to describe the dispersion of localized and delocalized excitons on equal footing and represent a key step for the ab initio study of the exciton mobility.

机译：我们提出了一种基于第一原理多体Bethe-Salpeter方程计算真实材料中的激子色散的方案。我们通过将LiF的结果与最近在能量和动量传递范围广泛的非弹性X射线散射实验数据进行比较，来评估其高精度水平。我们通过研究在大动量传递时决定激子能带结构和特殊“激子复兴”的不同电子-空穴相互作用的作用，来显示其强大的分析能力。我们对固体氩气的计算是对未来实验的预测和建议。这些结果表明，第一性原理Bethe-Salpeter方程能够描述均等立足的局部和离域激子的分散，代表了从头开始研究激子迁移率的关键步骤。

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来源
《Physical review》 |2013年第15期|155113.1-155113.7|共7页
作者
Matteo Gatti; Francesco Sottile;
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作者单位

Laboratoire des Solides Irradies, Ecole Polytechnique, CNRS-CEA/DSM, F-91128 Palaiseau, France,European Theoretical Spectroscopy Facility (ETSF),Nano-Bio Spectroscopy Group, Departamento Fisica de Materiales, Universidad del Pais Vasco, Centro de Fisica de Materiales CS1C-UPVIEHU-MPC and DIPC, Avenida Tolosa 72, E-20018 San Sebastian, Spain,Synchrotron SOLEIL, L'Orme des Merisier, BP 48 Saint-Aubin, 91192 Gif sur Yvette, France;

Laboratoire des Solides Irradies, Ecole Polytechnique, CNRS-CEA/DSM, F-91128 Palaiseau, France,European Theoretical Spectroscopy Facility (ETSF);

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正文语种 eng
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关键词
excitons and related phenomena; dielectric properties of solids and liquids; electron energy loss spectroscopy;

机译：激子和相关现象;固体和液体的介电性能;电子能量损失谱;

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1. Nonanalyticity, Valley Quantum Phases, and Lightlike Exciton Dispersion in Monolayer Transition Metal Dichalcogenides: Theory and First-Principles Calculations [J] . Qiu Diana Y., Cao Ting, Louie Steven G. Physical review letters . 2015,第17期

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2. Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene [J] . Morrison Adrian F., Herbert John M. The Journal of Chemical Physics . 2017,第22期

机译：用于AB Initio Frenkel-Davydov Exciton模型的分析衍生耦合和第一原理Exciton / Phonon耦合常数：理论，实施和应用，用于计算结晶四烯的三联激发器迁移率参数
3. First-principles description of intra-chain exciton migration in an oligo(para-phenylene vinylene) chain. II. ML-MCTDH simulations of exciton dynamics at a torsional defect [J] . Binder Robert, Burghardt Irene The Journal of Chemical Physics . 2020,第20期

机译：第一原理描述寡核苷酸（亚苯基乙烯基）链中的链内激子迁移的描述。 II。扭转缺损在扭转缺陷时激子动态的ML-MCTDH模拟
4. Light-Emitting Polymers: a First-Principles Analysis of Singlet-Exciton Harvesting in PPV [C] . Marília J. Caldas, Giovanni Bussi, Alice Ruini, International Conference on the Physics of Semiconductors . 2005

机译：发光聚合物：PPV中单态激素收获的第一原理分析
5. Electrical Current Injection into Exciton-polariton Condensates and Polariton-enhanced Exciton Transport [D] . Myers, David M. 2019

机译：电流注入Exciton-Polariton缩合物和Polyitiiton增强的激子输送
6. Shedding light on moiré excitons: A first-principles perspective [O] . Hongli Guo, Xu Zhang, Gang Lu 2020

机译：在莫尔·激子上脱落：一个第一原则的透视
7. Nonanalyticity, Valley Quantum Phases, and Light-like Exciton Dispersion in Monolayer TMDs: Theory and First-Principles Calculations [O] . Qiu, Diana. Y., Cao, Ting, Louie, Steven G. 2015

机译：Nonanalyticity，Valley Quantum phase和Light-like Exciton Dispersion 单层TmD：理论和第一原理计算
8. Radiation Effects from First Principles: the Role of Excitons in Electronic-Excited Processes [R] . Wong, B. N. 2009

机译：第一原理的辐射效应：激子在电子激发过程中的作用

Exciton dispersion from first principles

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