First principles calculation of La3 Ta0.5 Ga 5.5 O14 crystal with acceptor-like intrinsic point defects

Chan Yeup Chung, Ritsuko Yaokawa, Hiroshi Mizuseki, Satoshi Uda, Yoshiyuki Kawazoe

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9 Citations (Scopus)


Langatate (La3 Ta0.5 Ga5.5 O14, LTG) single crystal has been one of the promising candidate piezoelectric materials in high temperature applications because of its structural stability at high temperature. However, it has been reported that compositions of LTG grown by the Czochralski method deviates from the ideal stoichiometry to Ta-poor and Ga-rich material. In this work, to elucidate the energetic stability of defects and their influences on electronic properties, defect formation energies, and electronic properties were calculated for perfect and defective LTG crystals by using first-principles calculations. The results with oxygen-rich assumption showed that Ga substitution on Ta site and Ta vacancy were the most energetically stable defects among various acceptor-like defects under low and high Fermi energy region, respectively. The most stable cation vacancy V Ta ′ ′ ′ ′ ′ could affect the electronic and optical properties of the LTG crystal, as the band gap of a crystal with V Ta ′ ′ ′ ′ ′ has a smaller gap than other defects.

Original languageEnglish
Article number113505
JournalJournal of Applied Physics
Issue number11
Publication statusPublished - 2010 Dec 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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