FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3120537701> ?p ?o ?g. }

• W3120537701 abstract "We present ab initio calculations of effective interaction parameters $U$ and $J$ for dioxides of actinides from uranium to curium. We first use a self-consistent scheme using $mathrm{DFT}+U$ and constrained random phase approximation (cRPA). For ${mathrm{UO}}_{2}$, and ${mathrm{NpO}}_{2}$, we find self-consistent values of $U$ and $J$ leading to values of gap in agreement with experiments. For ${mathrm{PuO}}_{2}$, the value of $U$ is underestimated. For ${mathrm{AmO}}_{2}$ and ${mathrm{CmO}}_{2}$, we find very low self-consistent values. We compare projected local orbital Wannier functions to maximally localized Wannier functions and find a weak effect of the localization on interaction parameters. We suggest that spin-orbit coupling, and antiferromagnetism, could improve these results partially. We also extend our calculations by treating the $p$ bands from oxygen as correlated, as in Seth et al. [Phys. Rev. Lett. 119, 056401 (2017)], and show that the results are rather independent of self-consistency in this approach. Comparing these calculations, our conclusion is that including electron interaction on oxygen $p$ orbitals is necessary both to improve the density of states and to compute more meaningful and predictive values of effective interaction parameters." @default.
• W3120537701 created "2021-01-18" @default.
• W3120537701 creator A5006369822 @default.
• W3120537701 creator A5025798411 @default.
• W3120537701 creator A5067472336 @default.
• W3120537701 date "2021-01-11" @default.
• W3120537701 modified "2023-10-17" @default.
• W3120537701 title "First-principles calculation of the Coulomb interaction parameters <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>U</mml:mi></mml:math> and <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>J</mml:mi></mml:math> for actinide dioxides" @default.
• W3120537701 cites W1504383063 @default.
• W3120537701 cites W1602813415 @default.
• W3120537701 cites W1676180839 @default.
• W3120537701 cites W1964023859 @default.
• W3120537701 cites W1970127494 @default.
• W3120537701 cites W1972871080 @default.
• W3120537701 cites W1973628086 @default.
• W3120537701 cites W1983596827 @default.
• W3120537701 cites W1988150410 @default.
• W3120537701 cites W1989203892 @default.
• W3120537701 cites W1990184547 @default.
• W3120537701 cites W1993046259 @default.
• W3120537701 cites W1995013668 @default.
• W3120537701 cites W2001618707 @default.
• W3120537701 cites W2002935034 @default.
• W3120537701 cites W2007091872 @default.
• W3120537701 cites W2012699480 @default.
• W3120537701 cites W2016614202 @default.
• W3120537701 cites W2023591083 @default.
• W3120537701 cites W2024161890 @default.
• W3120537701 cites W2030976617 @default.
• W3120537701 cites W2032570056 @default.
• W3120537701 cites W2034446879 @default.
• W3120537701 cites W2036346352 @default.
• W3120537701 cites W2036476248 @default.
• W3120537701 cites W2039305263 @default.
• W3120537701 cites W2041990510 @default.
• W3120537701 cites W2042330381 @default.
• W3120537701 cites W2042938036 @default.
• W3120537701 cites W2043691039 @default.
• W3120537701 cites W2050648421 @default.
• W3120537701 cites W2052637367 @default.
• W3120537701 cites W2059315794 @default.
• W3120537701 cites W2062058603 @default.
• W3120537701 cites W2065387791 @default.
• W3120537701 cites W2067041030 @default.
• W3120537701 cites W2069740276 @default.
• W3120537701 cites W2071965345 @default.
• W3120537701 cites W2073965338 @default.
• W3120537701 cites W2076040549 @default.
• W3120537701 cites W2076751112 @default.
• W3120537701 cites W2079969416 @default.
• W3120537701 cites W2081607850 @default.
• W3120537701 cites W2082119016 @default.
• W3120537701 cites W2085509430 @default.
• W3120537701 cites W2121448251 @default.
• W3120537701 cites W2138570832 @default.
• W3120537701 cites W2164805481 @default.
• W3120537701 cites W2230728100 @default.
• W3120537701 cites W2240273670 @default.
• W3120537701 cites W2312684626 @default.
• W3120537701 cites W2312846637 @default.
• W3120537701 cites W2319560185 @default.
• W3120537701 cites W2326019844 @default.
• W3120537701 cites W2328727384 @default.
• W3120537701 cites W2335493410 @default.
• W3120537701 cites W2521202181 @default.
• W3120537701 cites W2765774637 @default.
• W3120537701 cites W2769392275 @default.
• W3120537701 cites W2770739177 @default.
• W3120537701 cites W2777603135 @default.
• W3120537701 cites W2809561331 @default.
• W3120537701 cites W2899148302 @default.
• W3120537701 cites W2919782741 @default.
• W3120537701 cites W2964237721 @default.
• W3120537701 cites W2975213594 @default.
• W3120537701 cites W3106231797 @default.
• W3120537701 doi "https://doi.org/10.1103/physrevb.103.045113" @default.
• W3120537701 hasPublicationYear "2021" @default.
• W3120537701 type Work @default.
• W3120537701 sameAs 3120537701 @default.
• W3120537701 citedByCount "7" @default.
• W3120537701 countsByYear W31205377012021 @default.
• W3120537701 countsByYear W31205377012023 @default.
• W3120537701 crossrefType "journal-article" @default.
• W3120537701 hasAuthorship W3120537701A5006369822 @default.
• W3120537701 hasAuthorship W3120537701A5025798411 @default.
• W3120537701 hasAuthorship W3120537701A5067472336 @default.
• W3120537701 hasConcept C121332964 @default.
• W3120537701 hasConcept C131584629 @default.
• W3120537701 hasConcept C14022793 @default.
• W3120537701 hasConcept C147120987 @default.
• W3120537701 hasConcept C189394030 @default.
• W3120537701 hasConcept C191897082 @default.
• W3120537701 hasConcept C192562407 @default.
• W3120537701 hasConcept C2781442258 @default.
• W3120537701 hasConcept C62520636 @default.
• W3120537701 hasConcept C9342510 @default.
• W3120537701 hasConceptScore W3120537701C121332964 @default.
• W3120537701 hasConceptScore W3120537701C131584629 @default.
• W3120537701 hasConceptScore W3120537701C14022793 @default.
• W3120537701 hasConceptScore W3120537701C147120987 @default.

• next