Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Du-qiang Xin"'
Publikováno v:
The Journal of Physical Chemistry C. 126:10772-10791
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6ff3ef4a9b7e85a777b21873672df24
https://doi.org/10.1021/acs.jpcc.2c00237
https://doi.org/10.1021/acs.jpcc.2c00237
Publikováno v:
International Journal of Quantum Chemistry. 123
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f16cde3bced35a325a58338d20ba03a1
https://doi.org/10.1002/qua.27093
https://doi.org/10.1002/qua.27093
In order to quantify the site-dependent correlation strengths in terms of the quasi-particle weights and the occupation numbers of 5f electrons in alpha phase plutonium metal with eight crystallographically nonequivalent atomic sites Pun (n=1~8), we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::966c3f87adcba34310360d755ce1e9f5
https://doi.org/10.22541/au.166149367.76162755/v1
https://doi.org/10.22541/au.166149367.76162755/v1
Publikováno v:
Physical Chemistry Chemical Physics. 23:14725-14736
In order to reveal the correlation effect on the electronic properties in particular 5f electron occupation numbers of Pu/U ions in a (Pu,U) mixed oxide-PuUO4, a first principles calculation is performed by using density functional theory (DFT) plus
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ebfddea0108b75f92d91323c522754e
https://doi.org/10.1039/d1cp01149a
https://doi.org/10.1039/d1cp01149a
Publikováno v:
Chinese Journal of Physics. 66:684-690
A first principles calculation is carried out on a typical heavy fermion system-CeCu2Si2 by using a many-body method combing density functional theory (DFT) and dynamical mean-field theory (DMFT) along with the on-site Coulomb repulsion (represented
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::645387b5551bd2c2771d60bc0fccb7f3
https://doi.org/10.1016/j.cjph.2019.12.011
https://doi.org/10.1016/j.cjph.2019.12.011
Autor:
Yu Bing Gao, Du Qiang Xin
Publikováno v:
Materials Science Forum. 993:945-952
Self-irradiation effect induced by Pu α decay is an important influencing factor for long-term storage of Pu-based materials. In order to reveal the collision displacement cascade for uranium recoil nucleus induced by alpha decay in delta-phase plut
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::36a7b83809c1c6bb6096752a919d7293
https://doi.org/10.4028/www.scientific.net/msf.993.945
https://doi.org/10.4028/www.scientific.net/msf.993.945
Publikováno v:
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 462:10-15
In past two decades, we have witnessed significant improvements in theoretical and experimental investigation for metallic Pu, its compounds and alloys, in particular self-irradiation induced aging mechanism, electronic structure, and surface corrosi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::91e6a4a21ec1fb0772945dcdf02d3391
https://doi.org/10.1016/j.nimb.2019.10.026
https://doi.org/10.1016/j.nimb.2019.10.026
Publikováno v:
Journal of Radioanalytical and Nuclear Chemistry. 322:2129-2136
A first principles calculation is performed on the electronic properties of XGaO3 (X = Pu, Ce) systems by combination of density functional theory with dynamical mean field theory. The results show that PuGaO3 has strong valance fluctuation, i.e., mi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bdcb5e7e3d8cecf6a6a126056db7e879
https://doi.org/10.1007/s10967-019-06829-7
https://doi.org/10.1007/s10967-019-06829-7
Publikováno v:
Chinese Journal of Physics. 60:228-238
In order to describe a typical strongly correlated insulator NiO at electronic level, we perform a first principles calculation for temperature effect on electronic properties of NiO using a many-body method merging local density approximation (LDA)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::72b80ff43e487651e412536ec8cef567
https://doi.org/10.1016/j.cjph.2019.04.004
https://doi.org/10.1016/j.cjph.2019.04.004
Publikováno v:
Chemical Physics Letters. 787:139240
A first principles calculation in this work is performed on two polymorphic forms of uranium pentafluoride (UF5) by using density functional theory (DFT) merging with dynamical mean-field theory (DMFT) scheme with spin-orbit coupling (SOC) and on-sit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1b0628e5c9940c3e8d4dcc56c1833e6
https://doi.org/10.1016/j.cplett.2021.139240
https://doi.org/10.1016/j.cplett.2021.139240