Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000477108> ?p ?o ?g. }
- W2000477108 abstract "Using a density-functional scheme, we study the migration of a single O atom in a (110) plane between two adjacent bond-center sites in bulk Si. The minimum energy migration path is found through the nudged elastic band method within a generalized gradient approximation for the electronic structure. The energy barrier is then also evaluated within a hybrid functional scheme. We achieve for the transition barrier a best estimate of 2.3 eV in the generalized gradient approximation and of 2.7 eV in the hybrid functional scheme, both in fair agreement with the commonly accepted experimental value of 2.53 eV. The transition is characterized by a saddle point which does not occur at the midpoint between the two bond-center sites and by a pattern of displacements extending up to the second nearest-neighbor Si atoms. The atomistic mechanism of oxygen migration is analyzed from three complementary viewpoints involving the evolution of the structure, the Wannier centers, and the single-particle energies and wave functions. The diffusion process can be separated into two distinct parts. In one part, the exchange of the Si atoms in the first-neighbor shell of the diffusing O atom occurs through the formation of a threefold coordinated O center and an overcoordinated Si atom. In the other part, the Si--Si bond flips its position through the creation of occupied and unoccupied Si dangling bonds which give rise to states in the band gap." @default.
- W2000477108 created "2016-06-24" @default.
- W2000477108 creator A5033544377 @default.
- W2000477108 creator A5081336915 @default.
- W2000477108 date "2014-06-17" @default.
- W2000477108 modified "2023-10-13" @default.
- W2000477108 title "Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study" @default.
- W2000477108 cites W1738704394 @default.
- W2000477108 cites W1966083135 @default.
- W2000477108 cites W1970918202 @default.
- W2000477108 cites W1981368803 @default.
- W2000477108 cites W1987665772 @default.
- W2000477108 cites W1989502599 @default.
- W2000477108 cites W1994987075 @default.
- W2000477108 cites W1999371513 @default.
- W2000477108 cites W2004117188 @default.
- W2000477108 cites W2007871791 @default.
- W2000477108 cites W2011149676 @default.
- W2000477108 cites W2022481687 @default.
- W2000477108 cites W2028005895 @default.
- W2000477108 cites W2031430816 @default.
- W2000477108 cites W2034936515 @default.
- W2000477108 cites W2038357918 @default.
- W2000477108 cites W2040670602 @default.
- W2000477108 cites W2040725446 @default.
- W2000477108 cites W2042432674 @default.
- W2000477108 cites W2045596260 @default.
- W2000477108 cites W2045718759 @default.
- W2000477108 cites W2057854466 @default.
- W2000477108 cites W2059266695 @default.
- W2000477108 cites W2060421636 @default.
- W2000477108 cites W2062145281 @default.
- W2000477108 cites W2071682025 @default.
- W2000477108 cites W2076462975 @default.
- W2000477108 cites W2081642817 @default.
- W2000477108 cites W2085093563 @default.
- W2000477108 cites W2087235756 @default.
- W2000477108 cites W2092354137 @default.
- W2000477108 cites W2093914900 @default.
- W2000477108 cites W2094617323 @default.
- W2000477108 cites W2120145199 @default.
- W2000477108 cites W2122427541 @default.
- W2000477108 cites W2157763436 @default.
- W2000477108 cites W2160221632 @default.
- W2000477108 cites W2164805481 @default.
- W2000477108 cites W2331804552 @default.
- W2000477108 doi "https://doi.org/10.1103/physrevb.89.245306" @default.
- W2000477108 hasPublicationYear "2014" @default.
- W2000477108 type Work @default.
- W2000477108 sameAs 2000477108 @default.
- W2000477108 citedByCount "13" @default.
- W2000477108 countsByYear W20004771082015 @default.
- W2000477108 countsByYear W20004771082016 @default.
- W2000477108 countsByYear W20004771082017 @default.
- W2000477108 countsByYear W20004771082019 @default.
- W2000477108 countsByYear W20004771082020 @default.
- W2000477108 countsByYear W20004771082021 @default.
- W2000477108 countsByYear W20004771082022 @default.
- W2000477108 crossrefType "journal-article" @default.
- W2000477108 hasAuthorship W2000477108A5033544377 @default.
- W2000477108 hasAuthorship W2000477108A5081336915 @default.
- W2000477108 hasConcept C121332964 @default.
- W2000477108 hasConcept C14022793 @default.
- W2000477108 hasConcept C149635348 @default.
- W2000477108 hasConcept C152365726 @default.
- W2000477108 hasConcept C181966813 @default.
- W2000477108 hasConcept C184779094 @default.
- W2000477108 hasConcept C191897082 @default.
- W2000477108 hasConcept C192562407 @default.
- W2000477108 hasConcept C2524010 @default.
- W2000477108 hasConcept C2681867 @default.
- W2000477108 hasConcept C26873012 @default.
- W2000477108 hasConcept C32424582 @default.
- W2000477108 hasConcept C33923547 @default.
- W2000477108 hasConcept C41008148 @default.
- W2000477108 hasConcept C41999313 @default.
- W2000477108 hasConcept C544956773 @default.
- W2000477108 hasConcept C58312451 @default.
- W2000477108 hasConcept C62520636 @default.
- W2000477108 hasConcept C69357855 @default.
- W2000477108 hasConcept C86025842 @default.
- W2000477108 hasConceptScore W2000477108C121332964 @default.
- W2000477108 hasConceptScore W2000477108C14022793 @default.
- W2000477108 hasConceptScore W2000477108C149635348 @default.
- W2000477108 hasConceptScore W2000477108C152365726 @default.
- W2000477108 hasConceptScore W2000477108C181966813 @default.
- W2000477108 hasConceptScore W2000477108C184779094 @default.
- W2000477108 hasConceptScore W2000477108C191897082 @default.
- W2000477108 hasConceptScore W2000477108C192562407 @default.
- W2000477108 hasConceptScore W2000477108C2524010 @default.
- W2000477108 hasConceptScore W2000477108C2681867 @default.
- W2000477108 hasConceptScore W2000477108C26873012 @default.
- W2000477108 hasConceptScore W2000477108C32424582 @default.
- W2000477108 hasConceptScore W2000477108C33923547 @default.
- W2000477108 hasConceptScore W2000477108C41008148 @default.
- W2000477108 hasConceptScore W2000477108C41999313 @default.
- W2000477108 hasConceptScore W2000477108C544956773 @default.
- W2000477108 hasConceptScore W2000477108C58312451 @default.
- W2000477108 hasConceptScore W2000477108C62520636 @default.
- W2000477108 hasConceptScore W2000477108C69357855 @default.