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  Barium titanate ground- and excited-state properties from first-principles calculations

Sanna, S., Thierfelder, C., Wippermann, S. M., Sinha, T. P., & Schmidt, W. G. (2011). Barium titanate ground- and excited-state properties from first-principles calculations. Physical Review B, 83(5): 054112. doi:10.1103/PhysRevB.83.054112.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-7811-0 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-7819-F
Genre: Journal Article

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 Creators:
Sanna, Simone1, Author              
Thierfelder, Christian2, Author              
Wippermann, Stefan Martin1, Author              
Sinha, Tripurari Prasad3, Author              
Schmidt, Wolf Gero4, Author              
Affiliations:
1Department of Theoretical Physics, Paderborn University, 33095 Paderborn, Germany, ou_persistent22              
2Lehrstuhl für Theoretische Physik, Universität Paderborn, D-33095 Paderborn, Germany, ou_persistent22              
3Department of Physics, Bose Institute, Kolkata 700009, India, ou_persistent22              
4Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095 Paderborn, Germany, ou_persistent22              

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 Abstract: We present a comprehensive theoretical investigation of paraelectric (cubic) and ferroelectric (tetragonal) BaTiO3. The atomic and electronic structure, piezoelectric tensor, Debye temperature, zone center phonon frequencies, and optical absorption are calculated for both phases from first principles. The structural and vibrational properties predicted from density functional theory are in good agreement with experiment and earlier theoretical work. The electronic structure and optical response are found to be very sensitive to quasiparticle and electron-hole attraction effects, which are accounted for by using the GW approach and by solving the Bethe-Salpeter equation, respectively. Electronic self-energy effects are found to open the band gap substantially, to 3.7 and 3.9 eV for the cubic and tetragonal phases, respectively. In contrast to earlier calculations, good agreement with the measured optical data is achieved. The ab initio thermodynamics predicts that the ferroelectric ordering will disappear at 419 K. It is shown that the phase transition is driven by the vibrational entropy of a variety of modes.

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Language(s): eng - English
 Dates: 2011-02-23
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 83 (5) Sequence Number: 054112 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008