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| 1 | A new MaterialGo database and its comparison with other high-throughput electronic structure databases for their predicted energy band gaps显示文摘Recently, many high-throughput calculation materials databases have been constructed and found wide applications. However, a database is only useful if its content is reliable and sufficiently accurate. It is thus of paramount importance to gauge the reliabilities and accuracies of these databases. Although many properties have been predicted accurately in these databases,electronic band gap is well known to be underestimated by traditional density functional theory(DFT) calculations under local density approximation(LDA), which becomes a challenging problem for materials database building. Here, we introduce MaterialGo(http://gffzz077c307637e74fb9hvq5bc5unb55b66vn.ffgz.tsg.suse.edu.cn/data-base.html), a new database calculating the band structures of crystals using both Perdew-Burke-Ernzerhof(PBE) exchange-correlation functional and Heyd-Scuseria-Ernzerhof(HSE) hybrid functional.Comparing different PBE databases, it is found that their band gaps are consistent when no U parameter is used for transition metal d-state or heavy element f-state to correct their self-interaction error, but rather different when PBE+U are used, mostly because of the different values of U used in different database. HSE calculations under standard parameters will give larger band gaps that are closer to experiment. Based on the high-throughput HSE calculations over 10000 crystal structures, we might have a better understanding of the relationship between crystal structures and electronic structures, which will help us to further explore material genome science and engineering. | JIE JianShu WENG MouYi LI ShunNing CHEN Dong LI ShuCheng XIAO WeiJi ZHENG JiaXin PAN Feng Wang LinWang | 2019 | Science China(Technological Sciences)2019，62，8： | 4 |
| 2 | Standard pancreatoduodenectomy versus extended pancreatoduodenectomy with modified retroperitoneal nerve resection in patients with pancreatic head cancer:a multicenter randomized controlled trial显示文摘Background:The extent of pancreatoduodenectomy for pancreatic head cancer remains controversial,and more high-level clinical evidence is needed.This study aimed to evaluate the outcome of extended pancreatoduodenectomy(EPD)with retroperitoneal nerve resection in pancreatic head cancer.Methods:This multicenter randomized trial was performed at 6 Chinese highvolume hospitals that enrolled patients between October 3,2012,and September 21,2017.Four hundred patients with stage I or II pancreatic head cancer and without specific pancreatic cancer treatments(preoperative chemotherapy or chemoradiation)within three months were randomly assigned to undergo standard pancreatoduodenectomy(SPD)or EPD,with the latter followed by dissection of additional lymph nodes(LNs),nerves and soft tissues 270◦on the right side surrounding the superior mesenteric artery and celiac axis.The primary endpoint was overall survival(OS)by intention-to-treat(ITT).The secondary endpoints were disease-free survival(DFS),mortality,morbidity,and postoperative pain intensity.Results:TheR1 ratewas slightly lower with EPD(8.46%)thanwith SPD(12.56%).The morbidity and mortality rates were similar between the two groups.The median OS was similar in the EPD and SPD groups by ITT in the whole study cohort(23.0 vs.20.2 months,P=0.100),while the median DFS was superior in the EPD group(16.1 vs.13.2 months,P=0.031).Patients with preoperative CA19–9<200.0 U/mL had significantly improved OS and DFS with EPD(EPD vs.SPD,30.8 vs.20.9 months,P=0.009;23.4 vs.13.5 months,P<0.001).The EPD group exhibited significantly lower locoregional(16.48%vs.35.20%,P<0.001)andmesenteric LNrecurrence rates(3.98%vs.10.06%,P=0.022).The EPD group exhibited less back pain 6 months postoperation than the SPD group.Conclusions:EPD for pancreatic head cancer did not significantly improve OS,but patients with EPD treatment had significantly improved DFS.In the subgroup analysis,improvements in bothOS and DFS in the EPD armwere observed in patients with preoperative CA19–9<200.0 U/mL.EPD could be used as an effective surgical procedure for patients with pancreatic head cancer,especially those with preoperative CA19–9<200.0 U/mL. | Qing Lin Shangyou Zheng Xianjun Yu Meifu Chen Yu Zhou Quanbo Zhou Chonghui Hu Jing Gu Zhongdong Xu LinWang Yimin Liu Qingyu Liu MinWang Guolin Li He Cheng Dongkai Zhou Guodong Liu Zhiqiang Fu Yu Long Yixiong Li Weilin Wang Renyi Qin Zhihua Li Rufu Chen | 2023 | Cancer Communications2023，43，2： | 3 |
| 3 | Some recent advances in ab initio calculations of nonradiative decay rates of point defects in semiconductors显示文摘In this short review,we discuss a few recent advances in calculating the nonradiative decay rates for point defects in semiconductors.We briefly review the debates and connections of using different formalisms to calculate the multi-phonon processes.We connect Dr.Huang's formula with Marcus theory formula in the high temperature limit,and point out that Huang's formula provide an analytical expression for the phonon induced electron coupling constant in the Marcus theory formula.We also discussed the validity of 1D formula in dealing with the electron transition processes,and practical ways to correct the anharmonic effects. | Linwang Wang | 2019 | Journal of Semiconductors2019，40，9： | 1 |
| 4 | Semiempirical pseudopotential calculation of electron state of CdSe quantum rods 显示文摘 | Hu Jiangtao Wang Linwang Li Liangshi | 2002 | J Phys Chem B2002，106，： | 1 |
| 5 | Electronic Structure of Semiconductor Nanocrystals显示文摘This paper reviews our recent development of the use of the large-scale pseudopotential method to calculate the electronic structure of semiconductor nanocrystals,such as quantum dots and wires,which often contain tens of thousands of atoms.The calculated size-dependent exciton energies and absorption spectra of quantum dots and wires are in good agreement with experiments.We show that the electronic structure of a nanocrystal can be tuned not only by its size,but also by its shape.Finally,we show that defect properties in quantum dots can be significantly different from those in bulk semiconductors. | Li Jingbo Wang Linwang Wei Suhuai | 2006 | Journal of Semiconductors2006，27，2： | 0 |
| 6 | Anharmonic multi-phonon nonradiative transition: A n ab initio calculation approach显示文摘Nonradiative carrier recombinations at deep centers in semiconductors are of great importance for both fundamental physics and device engineering.In this article,we provide a revised analysis of Huang's original nonradiative multi-phonon(NMP)theory with ab initio calculations.First,we confirmed at the first-principles level that Huang's concise formula gives the same results as the matrix-based formula,and that Huang's high-temperature formula provides an analytical expression for the coupling constant in Marcus theory.Secondly,we correct for anharmonic effects by taking into account local phonon-mode variations for different charge states of a defect.The corrected capture rates for defects in GaN and SiC agree well with experiments. | Yao Xiao ZiWu Wang Lin Shi XiangWei Jiang ShuShen Li LinWang Wang | 2020 | Science China(Physics,Mechanics & Astronomy)2020，63，7： | 0 |
| 7 | Clarifying the atomic origin of electron killers in β-Ga_(2)O_(3) from the first-principles study of electron capture rates显示文摘The emerging wide bandgap semiconductorβ-Ga_(2)O_(3) has attracted great interest due to its promising applications for high-power electronic devices and solar-blind ultraviolet photodetectors.Deep-level defects inβ-Ga_(2)O_(3) have been intensively studied towards improving device performance.Deep-level signatures E_(1),E_(2),and E_(3) with energy positions of 0.55–0.63,0.74–0.81,and 1.01–1.10 eV below the conduction band minimum have frequently been observed and extensively investigated,but their atomic origins are still under debate.In this work,we attempt to clarify these deep-level signatures from the comparison of theoretically predicted electron capture cross-sections of suggested candidates,Ti and Fe substituting Ga on a tetrahedral site(Ti_(GaI) and Fe_(GaI))and an octahedral site(Ti_(GaII) and Fe_(GaII)),to experimentally measured results.The first-principles approach predicted electron capture cross-sections of Ti_(GaI) and Ti_(GaII) defects are 8.56×10^(–14) and 2.97×10^(–13) cm^(2),in good agreement with the experimental values of E_(1) and E_(3) centers,respectively.We,therefore,confirmed that E_(1) and E_(3) centers are indeed associated with Ti_(GaI) and Ti_(GaII) defects,respectively.Whereas the predicted electron capture cross-sections of Fe_(Ga) defect are two orders of magnitude larger than the experimental value of the E_(2),indicating E_(2) may have other origins like C_(Ga) and Ga_(i),rather than common believed Fe_(Ga). | Zhaojun Suo Linwang Wang Shushen Li Junwei Luo | 2022 | Journal of Semiconductors2022，43，11： | 0 |
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