First-principles study of semicore electron excitation in the electronic energy loss of ZnO for protons
First-principles study of semicore electron excitation in the electronic energy loss of ZnO for protons
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ZnO质子电子能量损失中半核电子激发的第一性原理研究
DOI：
10.1103/physreva.104.032801
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发表时间：
2021-09
影响因子：
2.9
通讯作者：
Zhang Feng-Shou
中科院分区：
文献类型：
--
作者：
Zhao Xu-Dong;Mao Fei;Li Shi-Ming;Li Bing-Sheng;Mao Hong;Wang Feng;Zhang Feng-Shou
利用实时含时密度泛函理论计算了氧化锌在较宽速度范围内对质子的电子阻止本领。计算了高能质子在沟道和非沟道轨道下的电子阻止本领，揭示了ZnO半核3d电子激发的微观机制.在低能量的制度，从沟道几何获得的阻止本领是在定量协议与测量数据，再现不仅实验阈值速度的阻止本领，但也偏离速度成比例的电子阻止本领被认为是由激发的紧密结合的$3d$电子。在高能量的制度，我们研究的影响参数的依赖性半芯3D $-电子激发的ZnO，并表明，从非沟道几何结构得到的阻止功率大大提高了模拟结果相比，沟道的结果。我们还证明了质子的电子能量损失不仅与被激发的电子数有关，而且与被激发的电子和空穴碰撞后的能量分布有关。
The electronic stopping power of zinc oxide for protons is presented over a wide range of velocities by using real-time time-dependent density functional theory. We calculated the electronic stopping power of energetic protons for both channeling and off-channeling trajectories, and revealed the microcosmic mechanism of semicore $3d$-electron excitation in ZnO. In the low-energy regime, the stopping power obtained from channeling geometry is in a quantitative agreement with the measured data, which reproduced not only the experimental threshold velocity of the stopping power, but also the deviation from velocity-proportional electronic stopping power which is considered to be caused by excitation of the tightly bound $3d$ electrons. In the high-energy regime, we examined the impact parameter dependence of semicore $3d$-electron excitation of ZnO, and showed that the stopping power obtained from off-channeling geometry greatly improves the simulation results in comparison with the channeling results. We also demonstrated that the electronic energy loss of protons is not only related to the number of electrons excited, but also associated with the energy distribution of excited electrons and holes after collisions.
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影响因子：
8.6
作者：
R. Ullah;E. Artacho;A. Correa
通讯作者：
R. Ullah;E. Artacho;A. Correa
影响因子：
8.6
作者：
S. Markin;D. Primetzhofer;P. Bauer
通讯作者：
S. Markin;D. Primetzhofer;P. Bauer
DOI：
10.1140/epjd/e2016-70179-4
发表时间：
2016-09
期刊：
The European Physical Journal D
影响因子：
--
作者：
R. Fadanelli;C. D. Nascimento;C. C. Montanari-C.;Julio C. Aguiar;D. Mitnik;A. Turos;E. Guziewicz;M. Behar
通讯作者：
R. Fadanelli;C. D. Nascimento;C. C. Montanari-C.;Julio C. Aguiar;D. Mitnik;A. Turos;E. Guziewicz;M. Behar
DOI：
10.1103/physreva.47.3062
发表时间：
1993-02
期刊：
Physical review. A, Atomic, molecular, and optical physics
影响因子：
--
作者：
J. Dorado;F. Flores
通讯作者：
J. Dorado;F. Flores
影响因子：
2.9
作者：
D. Goebl;W. Roessler;D. Roth;P. Bauer
通讯作者：
D. Goebl;W. Roessler;D. Roth;P. Bauer