Matches in SemOpenAlex for { <https://semopenalex.org/work/W2760952812> ?p ?o ?g. }
- W2760952812 abstract "The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the ${{mathrm{Nb}}_{mathrm{Li}}}^{4+}$ antisite and the ${{mathrm{Nb}}_{mathrm{Li}}}^{4+}ensuremath{-}{{mathrm{Nb}}_{mathrm{Nb}}}^{4+}$ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys. Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs ${mathrm{Nb}}_{mathrm{V}}ensuremath{-}{mathrm{V}}_{mathrm{Li}}$ can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides ${mathrm{Nb}}_{mathrm{Li}}$ antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples." @default.
- W2760952812 created "2017-10-20" @default.
- W2760952812 creator A5014829657 @default.
- W2760952812 creator A5059346744 @default.
- W2760952812 creator A5061026196 @default.
- W2760952812 creator A5071311557 @default.
- W2760952812 date "2017-10-11" @default.
- W2760952812 modified "2023-10-02" @default.
- W2760952812 title "Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory" @default.
- W2760952812 cites W1542444890 @default.
- W2760952812 cites W1649997817 @default.
- W2760952812 cites W1790414634 @default.
- W2760952812 cites W1965560090 @default.
- W2760952812 cites W1966450915 @default.
- W2760952812 cites W1967159179 @default.
- W2760952812 cites W1970786684 @default.
- W2760952812 cites W1973605124 @default.
- W2760952812 cites W1974665606 @default.
- W2760952812 cites W1975231887 @default.
- W2760952812 cites W1982722563 @default.
- W2760952812 cites W1985085419 @default.
- W2760952812 cites W1989055282 @default.
- W2760952812 cites W1994880295 @default.
- W2760952812 cites W1998124707 @default.
- W2760952812 cites W2009771089 @default.
- W2760952812 cites W2013862431 @default.
- W2760952812 cites W2016168218 @default.
- W2760952812 cites W2018416756 @default.
- W2760952812 cites W2024592997 @default.
- W2760952812 cites W2030330123 @default.
- W2760952812 cites W2031515820 @default.
- W2760952812 cites W2032813050 @default.
- W2760952812 cites W2042005636 @default.
- W2760952812 cites W2042700178 @default.
- W2760952812 cites W2043691039 @default.
- W2760952812 cites W2053393685 @default.
- W2760952812 cites W2061222457 @default.
- W2760952812 cites W2069722309 @default.
- W2760952812 cites W2083147649 @default.
- W2760952812 cites W2085093563 @default.
- W2760952812 cites W2091941553 @default.
- W2760952812 cites W2092202412 @default.
- W2760952812 cites W2120145199 @default.
- W2760952812 cites W2154349260 @default.
- W2760952812 cites W2156561529 @default.
- W2760952812 cites W2259502414 @default.
- W2760952812 cites W2313209273 @default.
- W2760952812 cites W2315804094 @default.
- W2760952812 cites W2322526207 @default.
- W2760952812 cites W2562726993 @default.
- W2760952812 cites W2564238817 @default.
- W2760952812 cites W2579962324 @default.
- W2760952812 cites W2740199736 @default.
- W2760952812 cites W4238096463 @default.
- W2760952812 cites W4246122123 @default.
- W2760952812 doi "https://doi.org/10.1103/physrevmaterials.1.054406" @default.
- W2760952812 hasPublicationYear "2017" @default.
- W2760952812 type Work @default.
- W2760952812 sameAs 2760952812 @default.
- W2760952812 citedByCount "13" @default.
- W2760952812 countsByYear W27609528122018 @default.
- W2760952812 countsByYear W27609528122020 @default.
- W2760952812 countsByYear W27609528122021 @default.
- W2760952812 countsByYear W27609528122022 @default.
- W2760952812 countsByYear W27609528122023 @default.
- W2760952812 crossrefType "journal-article" @default.
- W2760952812 hasAuthorship W2760952812A5014829657 @default.
- W2760952812 hasAuthorship W2760952812A5059346744 @default.
- W2760952812 hasAuthorship W2760952812A5061026196 @default.
- W2760952812 hasAuthorship W2760952812A5071311557 @default.
- W2760952812 hasConcept C114221277 @default.
- W2760952812 hasConcept C121332964 @default.
- W2760952812 hasConcept C125287762 @default.
- W2760952812 hasConcept C134018914 @default.
- W2760952812 hasConcept C147120987 @default.
- W2760952812 hasConcept C152365726 @default.
- W2760952812 hasConcept C159985019 @default.
- W2760952812 hasConcept C192562407 @default.
- W2760952812 hasConcept C26873012 @default.
- W2760952812 hasConcept C2777207636 @default.
- W2760952812 hasConcept C2778541603 @default.
- W2760952812 hasConcept C2781436544 @default.
- W2760952812 hasConcept C49040817 @default.
- W2760952812 hasConcept C62520636 @default.
- W2760952812 hasConcept C64127065 @default.
- W2760952812 hasConcept C71924100 @default.
- W2760952812 hasConceptScore W2760952812C114221277 @default.
- W2760952812 hasConceptScore W2760952812C121332964 @default.
- W2760952812 hasConceptScore W2760952812C125287762 @default.
- W2760952812 hasConceptScore W2760952812C134018914 @default.
- W2760952812 hasConceptScore W2760952812C147120987 @default.
- W2760952812 hasConceptScore W2760952812C152365726 @default.
- W2760952812 hasConceptScore W2760952812C159985019 @default.
- W2760952812 hasConceptScore W2760952812C192562407 @default.
- W2760952812 hasConceptScore W2760952812C26873012 @default.
- W2760952812 hasConceptScore W2760952812C2777207636 @default.
- W2760952812 hasConceptScore W2760952812C2778541603 @default.
- W2760952812 hasConceptScore W2760952812C2781436544 @default.
- W2760952812 hasConceptScore W2760952812C49040817 @default.
- W2760952812 hasConceptScore W2760952812C62520636 @default.