Ab initio electronic stopping power of protons in bulk materials

Abdullah Atef Shukri; Fabien Bruneval; Lucia Reining

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Ab initio electronic stopping power of protons in bulk materials

机译：散装材料中质子的从头算起的电子停止能力

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The electronic stopping power is a crucial quantity for ion irradiation: it governs the deposited heat, the damage profile, and the implantation depth. Whereas experimental data are readily available for elemental solids, the data are much more scarce for compounds. Here we develop a fully ab initio computational scheme based on linear response time-dependent density-functional theory to predict the random electronic stopping power (RESP) of materials without any empirical fitting. We show that the calculated RESP compares well with experimental data, when at full convergence, with the inclusion of the core states and of the exchange correlation. We evaluate the unexpectedly limited magnitude of the nonlinear terms in the RESP by comparing with other approaches based on the time propagation of time-dependent density-functional theory. Finally, we check the validity of a few empirical rules of thumbs that are commonly used to estimate the electronic stopping power.

机译：电子停止功率是离子辐照的关键量：它控制着沉积的热量，损伤分布和注入深度。尽管元素固体的实验数据很容易获得，但化合物的数据却很少。在这里，我们基于线性响应时间相关的密度泛函理论开发了一种从头开始的计算方案，无需任何经验拟合即可预测材料的随机电子停止功率（RESP）。我们表明，在完全收敛时，包括核心状态和交换相关性，计算出的RESP与实验数据具有很好的比较。通过与其他基于时变密度函数理论的时间传播方法进行比较，我们评估了RESP中非线性项的出乎意料的有限幅度。最后，我们检查一些经验的经验法则的有效性，这些经验法则通常用于估计电子制动力。

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《Physical review》 |2016年第3期|035128.1-035128.10|共10页
作者
Abdullah Atef Shukri; Fabien Bruneval; Lucia Reining;
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CEA, DEN, Service de Recherches de Metallurgie Physique, Universite Paris-Saclay, F-91191 Gif-sur-Yvette, France;

CEA, DEN, Service de Recherches de Metallurgie Physique, Universite Paris-Saclay, F-91191 Gif-sur-Yvette, France;

Laboratoire des Solides Irradies, Ecole Polytechnique, CNRS, CEA-DSM-IRAMIS, Universite Paris-Saclay, F-91128 Palaiseau, France and European Theoretical Spectroscopy Facility (ETSF);

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专利

1. Ab initio electronic stopping power of protons in bulk materials [J] . Shukri Abdullah Atef, Bruneval Fabien, Reining Lucia Physical review, B . 2016,第3期

机译：散装材料中质子的从头算起的电子停止能力
2. Ab initio electronic stopping power for protons in Ga0.5In0.5P/GaAs/Ge triple-junction solar cells for space applications [J] . Natalia E. Koval, Fabiana Da Pieve, Emilio Artacho Royal Society Open Science . 2020,第11期

机译：AB Initio电子停止功率在Ga0.5in0.5p / gaas / ge三叉光太阳能电池中的用于空间应用
3. Electronic stopping power for 0.05-10 MeV protons in a group of organic materials [J] . Tan ZY, Xia YY, Zhao MW, Chinese physics letters . 2008,第6期

机译：一组有机材料中0.05-10 MeV质子的电子停止能力
4. Stopping power of protons for energies and materials of therapeutic importance using Monte Carlo simulations [C] . Ahmet Bozkurt, Ismail Hakki Sarpun International Conference on Radiations and Applications . 2018

机译：使用Monte Carlo模拟停止质量和治疗重要性的能量和材料的功率
5. Ab initio computational applications of electronic structure and spectroscopic properties of bulk crystalline materials. [D] . Wang, Liaoyuan. 2013

机译：电子结构和块状晶体材料的光谱性质的从头计算应用。
6. Impact of joint statistical dual-energy CT reconstruction of proton stopping power images: comparison to image- and sinogram-domain material decomposition approaches [O] . Shuangyue Zhang, Dong Han, David G. Politte, -1

机译：联合统计双能CT重建质子停止功率图像的影响：与图像和正弦图域材料分解方法的比较
7. Ab initio electronic stopping power for protons in Ga 0.5 In 0.5 P/GaAs/Ge triple-junction solar cells for space applications [O] . Natalia E. Koval, Fabiana Da Pieve, Emilio Artacho 2020

机译：AB Initio电子停止功率对于GA 0.5中的质子，适用于0.5 P / GAAS / GE Triple-Junction太阳能电池空间应用

Ab initio electronic stopping power of protons in bulk materials

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