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Ridge regression energy levels calculation of neutral ytterbium(Z=70)

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Chinese Physics B 2023年第3期32卷 196-204页

作者：余雨姝杨晨蒋刚 Institute of Atomic and Molecular Physics Sichuan UniversityChengdu 610065China Key Laboratory of High energy Density Physics and Technology Ministry of EducationChengdu 610065China

In view of the difficulty in calculating the atomic structure parameters of high-Z elements,the Hartree–Fock with relativistic corrections(HFR)theory in combination with the ridge regression(RR)algorithm rather than the Cowan code’s least squares fitting(LSF)method is proposed and *** analyzing the energy level structure parameters of the HFR theory and using the fitting experimental energy level extrapolation method,some excited state energy levels of the Yb I(Z=70)atom including the 4f open shell are *** advantages of the ridge regression algorithm are demonstrated by comparing it with Cowan code’s LSF *** addition,the results obtained by the new method are compared with the experimental results and other theoretical results to demonstrate the reliability and accuracy of our approach.

关键词： atomic data ytterbium energy levels ridge regression algorithm

8.30%Efficiency P3HT-based all-polymer solar cells enabled by a miscible polymer acceptor with high energy levels and efficient electron transport

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Science China Chemistry 2023年第1期66卷 216-227页

作者： Ziqi Liang Jiangting He Bin Zhao Mengyuan Gao Yu Chen Long Ye Miaomiao Li Yanhou Geng School of Materials Science and Engineering and Tianjin Key Laboratory of Molecular Optoelectronic ScienceTianjin UniversityTianjin 300072China Joint School of National University of Singapore and Tianjin University International Campus of Tianjin UniversityBinhai New CityFuzhou 350207China Collaborative Innovation Center of Chemical Science and Engineering(Tianjin) Tianjin 300072China Institute of High energy Physics Chinese Academy of SciencesBeijing 100049China

P3HT stands out from numerous polymer donors owing to the merits of low cost and high scalability of ***,the photovoltaic performance of P3HT-based blends lags significantly behind the state-of-the-art systems,especially for all-polymer solar cells(APSCs) that generally show efficiency of around 3%–4% due to the lack of matched polymer ***,a polymer acceptor,named IDTBTC8-CN,was designed and synthesized with indacenodithiophene(IDT) and mono-cyano(CN)-substituted benzothiadiazole(BT-CN) as building *** a CN group endowed the polymer with decreased bandgap,and apparent n-type charge transport character despite the relatively high energy ***,IDTBTC8-CN showed largely improved miscibility with P3HT,compared with that of BT-based control polymer *** high miscibility between P3HT and IDTBTC8-CN as well as the amorphous aggregation behavior of IDTBTC8-CN enabled a broad manipulation room for the blend film to acquire favorable ***,a champion efficiency of 8.30% was achieved,in sharp contrast to that of the IDTBTC8-based system(1.21%).Such efficiency is a new record for P3HT-based APSCs reported so ***,P3HT:IDTBTC8-CN blend film also exhibited excellent mechanical *** study implies the guidance of molecular design of the polymer acceptors and morphology control for P3HT-based APSCs.

关键词： all-polymer solar cells poly(3-hexylthiophene) polymer acceptors energy levels film morphology

The Effect of energy levels of the Electron Acceptor Materials on Organic Photovoltaic Cells

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Smart Grid and Renewable energy 2011年第3期2卷 278-281页

作者： Hassen Derouiche Sami Saidi Abdelatif Belhadj Mohamed Laboratoire de Photovoltaiques Centre de Recherches et des Technologies de l’EnergieBP 952050 Hammam-LifTunisia

Organic photovoltaic cells have been fabricated using copper phthalocyanine CuPc as electron donor and C60 or PCBM as electron acceptor. We have investigated the I-V measurements of two different structures: ITO/PEDOT: PSS/(CuPc:C60 or CuPc:PCBM)/BCP/Al. We have observed that the substitution of PCBM by C60 scales up the photocurrent and the efficiency of the devices. As for the open-circuit voltage and the fill factor, we have seen that Voc and FF depend on the energy difference between the highest occupied molecular orbital (HOMO) of CuPc and the lowest unoccupied molecular orbital (LUMO)of C60 or PCBM.

关键词： CuPc C60 PCBM energy levels Organic Photovoltaic Cells

Theoretical investigations of the energy levels and EPR for CsBr:Cr3+ crystal

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Theoretical investigations of the energy levels and EPR for ...

Study on the energy level limitations of triplet-triplet annihilation upconversion with anthracene-isomerized dimers as annihilators

第十六届全国晶体生长与材料学术会议

作者： Ti-xian Zeng Xue-min Wang Wei-dong Wu Jia-jun chen Research Center of Laser Fusion China Academy of Engineering Physics College of Physics and Electronic Information China West Normal University

In tetragonal ligand-field,the energy levels and third-order perturbation formulas of EPR(zero-field splitting D and g-factors) for 3d3/7 configuration ions have been constructed based on Zhao's Semi-SCF d-orbit wave functions model,Macfarlane's perturbation loop method and point-charge crystal field *** these formulas,the contributions from configuration interaction,covalency effect,Racah-Trees corrections and local structure distortion have been *** theoretical system is applied to calculate the energy levels and EPR parameters of CsBr:Cr3+ crystal in 293 and 77 *** theoretical calculations are consistent with the experimental reports,and the results are discussed.

关键词： Electron paramagnetic resonance energy levels Tetragonal ligand-field CsBr:Cr3+

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ChemPhysMater 2024年第2期3卷 187-193页

作者： Shanshan Liu Tingting Gou Xiaojuan Song Riming Hu Heyuan Liu Xiyou Li Xuchuan Jiang Institute for Smart Materials&Engineering University of JinanJinan 250022China Schoolof Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580China

The enhancement in the efficiency of triplet-triplet annihilation upconversion(TTA-UC)is mainly determined by the triplet energy transfer(TET)and triplet-triplet annihilation(TTA)between the sensitizers and *** TET process works efficiently by adjusting the concentration ratio of the sensitizers and *** efficiency of TTA is determined by the properties of the *** TTA is a Dexter-type energy transfer and is affected by the diffusion rate,the energy levels of the excited states and the molecular size are both crucial in *** this study,four isomerized dimers of 9,10-diphenlanthracene(DPA)and anthracene(An)were designed and prepared as annihilators for *** singlet and triplet energy levels could be adjusted by altering the connection position while maintaining the molecular weight and *** PtOEP was used as the sensitizer,the maximum upconversion efficiency of 9-[4-(9-anthracenyl)phenyl]-10-phenylanthracene(9DPA-9An)was~11.18%.This is four times higher than that of 9,10-diphenyl-2,9-bianthracene(2DPA-9An,2.63%).The calculation of the energies of T_(1)and the higher triplet state(T_(3),because E(T_(2))is similar to the E(T)of these dimers)for these dimers has provided insights into the underlying *** indicated that the energy gap value of 2×E(T_(1))-E(T_(3))is the determining factor for TTA *** work may provide a better understanding of the excited-state energy levels,which is crucial for designing novel annihilators to enhance the TTA-UCefficiency.

关键词： Upconversion Annihilator Triplet-triplet annihilation energy levels

Benchmarking calculations of excitation energies and transition properties with spectroscopic accuracy of highly charged ions used for the fusion plasma and astrophysical plasma

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Chinese Physics B 2023年第11期32卷 179-193页

作者：张春雨王凯司然李金晴宋昌仙吴思捷严碧霜陈重阳 Shanghai EBIT Laboratory Key Laboratory of Nuclear Physics and Ion-beam ApplicationInstitute of Modern PhysicsDepartment of Nuclear Science and TechnologyFudan UniversityShanghai 200433China Department of Physics University of StrathclydeGlasgow G40NGUK Department of Physics and Anhui Key Laboratory of Optoelectric Materials Science and Technology Key Laboratory of Functional Molecular SolidsMinistry of EducationAnhui Normal UniversityWuhu 241000China Hebei Key Laboratory of Optic-electronic Information and Materials The College of Physics Science and TechnologyHebei UniversityBaoding 071002China

Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics in fusion and astrophysical plasmas. In this work, we mainly focus on reviewing our two projects performed in the past decade. One is about the ions with Z■30 that are generally of astrophysical interest, and the other one is about the highly charged krypton(Z = 36)and tungsten(Z = 74) ions that are relevant in research of magnetic confinement fusion. Two different and independent methods, namely, multiconfiguration Dirac–Hartree–Fock(MCDHF) and the relativistic many-body perturbation theory(RMBPT) are usually used in our studies. As a complement/extension to our previous works for highly charged tungsten ions with open M-shell and open N-shell, we also mainly focus on presenting and discussing our complete RMBPT and MCDHF calculations for the excitation energies, wavelengths, electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2) transition properties, and level lifetimes for the lowest 148 levels belonging to the 3l3configurations in Al-like W61+. We also summarize the uncertainties of our systematical theoretical calculations, by cross-checking/validating our datasets from our RMBPT and MCDHF calculations, and by detailed comparisons with available accurate observations and other theoretical calculations. The data are openly available in Science Data Bank at https://***/10.57760/sciencedb.10569.

关键词： energy levels transition rates highly charged ions relativistic many-body perturbation theory(RMBPT) multi-configuration Dirac-Hartree-Fock(MCDHF) benchmarking calculations exci-tation energies spectroscopic accuracy

Extreme ultraviolet and x-ray transition wavelengths in Rb XXIV

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Chinese Physics B 2015年第10期24卷 115-126页

作者： Indu Khatri Arun Goyal Sunny Aggarwal A.K.Singh Man Mohan Department of Physics and Astrophysics University of Delhi Department of Physics Shyamlal CollegeUniversity of Delhi Department of Physics D.D.U.CollegeUniversity of Delhi

energy levels, radiative rates, oscillator strengths and line strengths are reported for transitions among the lowest 97 levels of the（1s22s22p6） 3s23p2, 3s23p3 d, 3s3p3, 3p4, 3s3p23 d, and 3s23d2 configurations of Rb XXIV. A multiconfiguration Dirac-Fock（MCDF） method is adopted for the calculations. Radiative rates, oscillator strengths, and line strengths are provided for all electric dipole（E1）, magnetic dipole（M1）, electric quadrupole（E2）, and magnetic quadrupole（M2）transitions from the ground level to all 97 levels, although calculations are performed for a much larger number of *** achieve the accuracy of the data, comparisons are provided with similar data obtained from the Flexible Atomic Code（FAC） and also with the available theoretical and experimental results. Our energy levels are found to be accurate to better than 1.2%. Wavelengths calculated are found to lie in EUV（extreme ultraviolet） and x-ray regions. Additionally, lifetimes for all 97 levels are obtained for the first time.

关键词： atomic data energy levels transition probability

Extreme ultraviolet and soft x-ray spectral lines in Rb ⅩⅩⅨ

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Chinese Physics B 2016年第3期25卷 134-144页

作者： Indu Khatri Arun Goyal Sunny Aggarwal A K Singh Man Mohan Department of Physics and Astrophysics University of DelhiDelhi 110007India Department of Physics D.D.U.CollegeUniversity of DelhiDelhi 110015India Department of Physics Shyamlal CollegeUniversity of DelhiDelhi 110032India

An extensive theoretical set of atomic data for Rb XXIX in a wide range with L-shell electron excitations to the M-shell has been reported. We have computed energy levels for the lowest 113 fine structure levels of Rb XXIX. The fully relativistic multiconfigurational Dirac-Fock method （MCDF） within the framework of Dirac-Coulomb Hamiltonian taking quantum electrodynamics （QED） and Breit corrections into account has been adopted for calculations. Radiative data are reported for electric dipole （El）, magnetic dipole （MI）, electric quadrupole （E2）, and magnetic quadrupole （M2） transitions from the ground level, although calculations have been performed for a much larger number of levels. To assess the accuracy of results, we performed analogous calculations using flexible atomic code （FAC）. Comparisons are made with existing available results and a good agreement has been achieved. Most of the wavelengths calculated lie in the soft x-ray （SXR） region. Lifetimes for all 113 levels have also been provided for the first time. Additionally, we have provided the spectra for allowed transitions from n = 2 to n = 3 within the x-ray region and also compared our SXR photon wavelengths with experimentally recognized wavelengths. We hope that our results will be beneficial in fusion plasma research and astrophysical applications.

关键词： energy levels wavelengths radiative rates spectral lines

Interpretation of the 4f-5d Excitation Spectra of Eu^(3+) and Tb^(3+) Doped in Crystals

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Journal of Rare Earths 2006年第4期24卷 400-407页

作者：夏上达陈涛段昌奎 Institute of Modern Physics Chongqing University of Post and Telecommunications Chongqing 400065 China Department of Physics University of Science and Technology of China Hefei 230026ChinaDepartment of PhysicsUniversity of Science and Technology of China Hefei 230026ChinaInstitute of Modern PhysicsChongqing University of Post and Telecommunications Chongqing 400065 China

The structure of the low-temperature 4f^N→4f^N-15d excitation spectra of Eu^3＋ and Tb^3＋ doped in crystals LiYF4, YPO4 and CaF2 measured by van Pieterson et al. in 2002 was analyzed and assigned based on the simple model proposed by Duan and co-workers in the last few years. Some complemental discussion on effects of J-mixing on the f-d transition intensities for Eu^3＋ due to the f-electron crystal-field interaction Hcf（f）, which was ignored in the simple mod- el, was presented. Some previously unexplained peaks for Tb^3 ＋ were interpreted to be spin-forbidden transitions to higher 5d crystal-field levels, or assigned to be f→d excitations with the core 4f7 excited from ^8S to ^6P, ^6I and ^6D, respectively. It is shown that the main structure of 4f-Sd excitation spectra of Eu^3＋ and Tb^3＋ can be well interpreted with the simple model.

关键词： f-d transition the simple model energy levels transition intensities Eu^3+ Tb^3+ rare earths