FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2989772085> ?p ?o ?g. }

• W2989772085 abstract "Formation energies of charged point defects in semiconductors are calculated using periodic supercells, which entail a divergence arising from long-range Coulombic interactions. The divergence is typically removed by the so-called jellium approach. Recently, Wu, Zhang and Pantelides [WZP, Phys. Rev. Lett. 119, 105501 (2017)] traced the origin of the divergence to the assumption that charged defects are formed by physically removing electrons from or adding electrons to the crystal, violating charge neutrality, a key principle of statistical mechanics that determines the Fermi level. An alternative theory was constructed by recognizing that charged defects form by trading carriers with the energy bands, whereby supercells are always charge-neutral so that no divergence is present and no ad-hoc procedures need to be adopted for calculations. Here we give a more detailed exposition of the foundations of both methods and show that the jellium approach can be derived from the statistical-mechanics-backed WZP definition by steps whose validity cannot be assessed a priori. In particular, the divergence appears when the charge density of band carriers is dropped, leaving a supercharged crystal. In the case of charged defects in two-dimensional (2D) materials, unphysical fields appear in vacuum regions. None of these pathological features are present in the reformulated theory. Finally, we report new calculations in both bulk and 2D materials. The WZP approach yields formation energies that differ from jellium values by up to ~1 eV. By analyzing the spatial distribution of wave functions and defect potentials, we provide insights into the inner workings of both methods and demonstrate that the failure of the jellium approach to include the neutralizing electron density of band carriers, as is the case in the physical system, is responsible for the numerical differences between the two methods." @default.
• W2989772085 created "2019-12-05" @default.
• W2989772085 creator A5056386853 @default.
• W2989772085 creator A5064538774 @default.
• W2989772085 creator A5077906043 @default.
• W2989772085 creator A5080326714 @default.
• W2989772085 date "2019-11-25" @default.
• W2989772085 modified "2023-10-17" @default.
• W2989772085 title "Formation energies of charged defects in two-dimensional materials -- resolution of long-standing difficulties" @default.
• W2989772085 cites W19036690 @default.
• W2989772085 cites W1963934009 @default.
• W2989772085 cites W1967632236 @default.
• W2989772085 cites W1967945586 @default.
• W2989772085 cites W1971426850 @default.
• W2989772085 cites W1979544533 @default.
• W2989772085 cites W1983258055 @default.
• W2989772085 cites W1983664947 @default.
• W2989772085 cites W1990393409 @default.
• W2989772085 cites W1995028029 @default.
• W2989772085 cites W2013238986 @default.
• W2989772085 cites W2015437428 @default.
• W2989772085 cites W2015773728 @default.
• W2989772085 cites W2015873993 @default.
• W2989772085 cites W2016790974 @default.
• W2989772085 cites W2019321155 @default.
• W2989772085 cites W2021390897 @default.
• W2989772085 cites W2025480370 @default.
• W2989772085 cites W2026367060 @default.
• W2989772085 cites W2026907619 @default.
• W2989772085 cites W2028228833 @default.
• W2989772085 cites W2033883012 @default.
• W2989772085 cites W2033940645 @default.
• W2989772085 cites W2039276593 @default.
• W2989772085 cites W2039343706 @default.
• W2989772085 cites W2043711375 @default.
• W2989772085 cites W2044660317 @default.
• W2989772085 cites W2050619436 @default.
• W2989772085 cites W2052637367 @default.
• W2989772085 cites W2057813447 @default.
• W2989772085 cites W2068967463 @default.
• W2989772085 cites W2070294417 @default.
• W2989772085 cites W2075699404 @default.
• W2989772085 cites W2079105963 @default.
• W2989772085 cites W2082902819 @default.
• W2989772085 cites W2083222334 @default.
• W2989772085 cites W2087235756 @default.
• W2989772085 cites W2089472963 @default.
• W2989772085 cites W2091135029 @default.
• W2989772085 cites W2095584516 @default.
• W2989772085 cites W2106566162 @default.
• W2989772085 cites W2151800339 @default.
• W2989772085 cites W2171558057 @default.
• W2989772085 cites W2327467492 @default.
• W2989772085 cites W2486150719 @default.
• W2989772085 cites W2579594187 @default.
• W2989772085 cites W2604538119 @default.
• W2989772085 cites W2617618179 @default.
• W2989772085 cites W2744213972 @default.
• W2989772085 cites W2753876087 @default.
• W2989772085 cites W2790822232 @default.
• W2989772085 cites W2809603013 @default.
• W2989772085 cites W3102522919 @default.
• W2989772085 doi "https://doi.org/10.48550/arxiv.1911.11192" @default.
• W2989772085 hasPublicationYear "2019" @default.
• W2989772085 type Work @default.
• W2989772085 sameAs 2989772085 @default.
• W2989772085 citedByCount "0" @default.
• W2989772085 crossrefType "posted-content" @default.
• W2989772085 hasAuthorship W2989772085A5056386853 @default.
• W2989772085 hasAuthorship W2989772085A5064538774 @default.
• W2989772085 hasAuthorship W2989772085A5077906043 @default.
• W2989772085 hasAuthorship W2989772085A5080326714 @default.
• W2989772085 hasBestOaLocation W29897720851 @default.
• W2989772085 hasConcept C121332964 @default.
• W2989772085 hasConcept C121864883 @default.
• W2989772085 hasConcept C138885662 @default.
• W2989772085 hasConcept C14323908 @default.
• W2989772085 hasConcept C147120987 @default.
• W2989772085 hasConcept C188082385 @default.
• W2989772085 hasConcept C207390915 @default.
• W2989772085 hasConcept C41895202 @default.
• W2989772085 hasConcept C62520636 @default.
• W2989772085 hasConceptScore W2989772085C121332964 @default.
• W2989772085 hasConceptScore W2989772085C121864883 @default.
• W2989772085 hasConceptScore W2989772085C138885662 @default.
• W2989772085 hasConceptScore W2989772085C14323908 @default.
• W2989772085 hasConceptScore W2989772085C147120987 @default.
• W2989772085 hasConceptScore W2989772085C188082385 @default.
• W2989772085 hasConceptScore W2989772085C207390915 @default.
• W2989772085 hasConceptScore W2989772085C41895202 @default.
• W2989772085 hasConceptScore W2989772085C62520636 @default.
• W2989772085 hasLocation W29897720851 @default.
• W2989772085 hasOpenAccess W2989772085 @default.
• W2989772085 hasPrimaryLocation W29897720851 @default.
• W2989772085 hasRelatedWork W1560318179 @default.
• W2989772085 hasRelatedWork W1673008620 @default.
• W2989772085 hasRelatedWork W2009359514 @default.
• W2989772085 hasRelatedWork W2078200235 @default.
• W2989772085 hasRelatedWork W2082591874 @default.
• W2989772085 hasRelatedWork W2086287029 @default.

• next