Matches in SemOpenAlex for { <https://semopenalex.org/work/W2336702869> ?p ?o ?g. }
- W2336702869 endingPage "412" @default.
- W2336702869 startingPage "405" @default.
- W2336702869 abstract "The structural, elastic, electronic, dynamical (zone-center phonon modes and Born effective charge tensors), and ferroelectric properties of the rhombohedral BiAlO3 were calculated within various exchange-correlation functionals. The standard local-density (LDA) and generalized gradient (GGA) approximations, and nonlocal hybrid Heyd-Scuseria-Ernzerhof (HSE) were used. We have also performed the electronic structure calculations with meta-GGA Tran-Blaha functional. BiAlO3 is indirect band gap semiconductor with the value of band gap: 2.87 eV (GGA), 4.14 eV (HSE), and 3.78 eV (TB-mBJ). The calculated spontaneous polarization is 81 μC/cm2 (87 μC/cm2) for GGA (HSE). The vibrational spectrum including LO-TO splitting was calculated within GGA. The zone-center phonon modes with LO-TO splitting for BiAlO3 were compared with those in isostructural BiFeO3." @default.
- W2336702869 created "2016-06-24" @default.
- W2336702869 creator A5029474469 @default.
- W2336702869 date "2016-07-01" @default.
- W2336702869 modified "2023-09-24" @default.
- W2336702869 title "Electronic structure and lattice dynamics of rhombohedral BiAlO 3 from first-principles" @default.
- W2336702869 cites W1523792452 @default.
- W2336702869 cites W1635692530 @default.
- W2336702869 cites W1649071847 @default.
- W2336702869 cites W1967245410 @default.
- W2336702869 cites W1967422095 @default.
- W2336702869 cites W1970127494 @default.
- W2336702869 cites W1970492644 @default.
- W2336702869 cites W1972723922 @default.
- W2336702869 cites W1973171273 @default.
- W2336702869 cites W1977700257 @default.
- W2336702869 cites W1977820824 @default.
- W2336702869 cites W1979634004 @default.
- W2336702869 cites W1979774899 @default.
- W2336702869 cites W1981209581 @default.
- W2336702869 cites W1981368803 @default.
- W2336702869 cites W1982133696 @default.
- W2336702869 cites W1984003326 @default.
- W2336702869 cites W1984675908 @default.
- W2336702869 cites W1986830809 @default.
- W2336702869 cites W1989229951 @default.
- W2336702869 cites W1991432121 @default.
- W2336702869 cites W1996845210 @default.
- W2336702869 cites W1997744870 @default.
- W2336702869 cites W1998105507 @default.
- W2336702869 cites W1999821145 @default.
- W2336702869 cites W2000693944 @default.
- W2336702869 cites W2000880799 @default.
- W2336702869 cites W2008494022 @default.
- W2336702869 cites W2011410779 @default.
- W2336702869 cites W2011585554 @default.
- W2336702869 cites W2012111359 @default.
- W2336702869 cites W2014272294 @default.
- W2336702869 cites W2017805851 @default.
- W2336702869 cites W2023791995 @default.
- W2336702869 cites W2023853942 @default.
- W2336702869 cites W2033332593 @default.
- W2336702869 cites W2034019797 @default.
- W2336702869 cites W2034574871 @default.
- W2336702869 cites W2038583777 @default.
- W2336702869 cites W2038930388 @default.
- W2336702869 cites W2050625459 @default.
- W2336702869 cites W2052512097 @default.
- W2336702869 cites W2053511180 @default.
- W2336702869 cites W2055259893 @default.
- W2336702869 cites W2065844661 @default.
- W2336702869 cites W2066649965 @default.
- W2336702869 cites W2067328332 @default.
- W2336702869 cites W2069328228 @default.
- W2336702869 cites W2069477731 @default.
- W2336702869 cites W2070059498 @default.
- W2336702869 cites W2073531811 @default.
- W2336702869 cites W2074950413 @default.
- W2336702869 cites W2076447118 @default.
- W2336702869 cites W2078085266 @default.
- W2336702869 cites W2080325568 @default.
- W2336702869 cites W2083222334 @default.
- W2336702869 cites W2084231209 @default.
- W2336702869 cites W2085093563 @default.
- W2336702869 cites W2092911179 @default.
- W2336702869 cites W2094222342 @default.
- W2336702869 cites W2094356004 @default.
- W2336702869 cites W2096867388 @default.
- W2336702869 cites W2130074262 @default.
- W2336702869 cites W2152582037 @default.
- W2336702869 cites W2153923953 @default.
- W2336702869 cites W2315843238 @default.
- W2336702869 cites W2594257669 @default.
- W2336702869 cites W2796590481 @default.
- W2336702869 cites W2951712299 @default.
- W2336702869 cites W3023969750 @default.
- W2336702869 cites W3104543849 @default.
- W2336702869 doi "https://doi.org/10.1016/j.matchemphys.2016.04.045" @default.
- W2336702869 hasPublicationYear "2016" @default.
- W2336702869 type Work @default.
- W2336702869 sameAs 2336702869 @default.
- W2336702869 citedByCount "15" @default.
- W2336702869 countsByYear W23367028692016 @default.
- W2336702869 countsByYear W23367028692017 @default.
- W2336702869 countsByYear W23367028692018 @default.
- W2336702869 countsByYear W23367028692019 @default.
- W2336702869 countsByYear W23367028692021 @default.
- W2336702869 countsByYear W23367028692022 @default.
- W2336702869 crossrefType "journal-article" @default.
- W2336702869 hasAuthorship W2336702869A5029474469 @default.
- W2336702869 hasConcept C108225325 @default.
- W2336702869 hasConcept C115624301 @default.
- W2336702869 hasConcept C121332964 @default.
- W2336702869 hasConcept C125469278 @default.
- W2336702869 hasConcept C133386390 @default.
- W2336702869 hasConcept C147597530 @default.
- W2336702869 hasConcept C152365726 @default.
- W2336702869 hasConcept C181966813 @default.