First principles calculations of oxygen vacancy in langatate crystal

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

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Single crystalline langatate (La 3Ta 0.5Ga 5.5O 14, LTG) has been widely used in piezoelectric sensors for high temperature applications because of its structural stability at high temperature. Ionic conduction originated from oxygen vacancy diffusion has been reserved at high temperature regime (over 700 °C). Similarly, an increase of electrical conductivity has been also observed at the intermediate temperature region ranges from 300 to 700 °C. Thus, it can be presumed that spontaneously generated point defects influence resistivity degradation of the crystal. In this study, to elucidate the oxygen vacancy effects on electronic structures and transport properties of LTG, formation energy curves of three different states of oxygen vacancy (V •• O, V O and V × O) and their electronic structures and transport properties, such as carrier concentration and electrical conductivity were calculated by utilizing first principles calculations. The calculated band gaps by the GW method were 5.36 eV, 4.34 eV and 4.66 eV for defect-free LTG, LTG with V •• O and V × O, respectively. Also, the GW result showed higher transition level of oxygen vacancy compared with the transition level calculated from the conventional DFT method. Although, in a previous experimental result, Ga loss was observed in Langasite (LGS) crystal, however, the formation energy of V O was much lower than the formation energy of V Ga in LTG. At 900 K, the calculated electrical conductivity of LTG with two stable oxygen vacancy (V •• O and V × O) were ten times higher than the conductivity of defect-free LTG around the Fermi levels. Therefore, at intermediate temperature, oxygen vacancy generation can cause an increase of electrical conductivity.

Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalSolid State Ionics
Publication statusPublished - 2012 Jan 5


  • Boltzmann transport calculation
  • GW quasi-particle calculation
  • La Ta Ga O
  • first-principles calculation
  • langatate
  • oxygen vacancy

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics


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