First-principles study of Bi and Al in orthorhombic PbZrO3

Chotsawat, Maneerat; Sarasamak, Kanoknan; Thanomngam, Pitiporn; Limpijumnong, Sukit; T‐Thienprasert, Jiraroj

doi:10.1016/j.commatsci.2016.01.002

Cited by 8 publications

(5 citation statements)

References 45 publications

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“…For the theoretical simulation, the largest emphasis was placed on the antisite defects and vacancy-type defects. Defect chemistry, thermodynamics, defect formation, and diffusion were mainly investigated using DFT 630,631,633 and quantumchemical method. 636 Kagimura et al investigated the Pb antisite defects in the PbZrO 3 and PZT by means of ab initio study.…”

Section: Lead Zirconatementioning

confidence: 99%

“…Recently, they investigate the microscopic and electronic structures of Bi 3+ and Al 3+ dopants in PbZrO 3 by means of first-principles calculations. 630 the Fermi-level as well as the crystal growth condition. However, Al 3+ ion is thought to only occupy the Zr site.…”

Section: Lead Zirconatementioning

confidence: 99%

“…Antiferroelectric materials possess unique dielectric, piezoelectric, and electro-optical properties. ,− Lead zirconate (PbZrO 3 ) is a typical antiferroelectric material at RT and a base compound of many antiferroelectric solid solutions, which has been of interest for dozens of years since its discovery. Although its antiferroelectric (AFE) character is not questioned, the origin of the antiferroelectric is always controversial.…”

Section: Antiferroelectricsmentioning

confidence: 99%

Section: Antiferroelectricsmentioning

confidence: 99%

“…On the contrary, antisite defects are unlikely to form under reducing condition. Recently, they investigate the microscopic and electronic structures of Bi 3+ and Al 3+ dopants in PbZrO 3 by means of first-principles calculations . Bi 3+ ions are believed to substitute either Pb sites or Zr sites.…”

Section: Antiferroelectricsmentioning

confidence: 99%

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Defects and Aliovalent Doping Engineering in Electroceramics

et al. 2020

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Since the positive influences of defects on the performance of electroceramics were discovered, investigations concerning on defects and aliovalent doping routes have grown rapidly in the fields of inorganic chemistry and condensed matter physics. In this article, we summarized the types of defects in electroceramics as well as characterization tools of defects and highlighted the effects of intrinsic and extrinsic defects on the material performances with the emphasis on dielectric, ferroelectric, and piezoelectric properties. We mainly introduced defect related theoretical simulation and experimental results in several typical incipient ferroelectrics, ferroelectrics, and antiferroelectrics. Hence, the influences of defects on the crystal lattice were summed up, and then the main physical mechanisms were highlighted. Particularly, the performance enhancements of aliovalently doped electroceramics were also evaluated and reviewed. Finally, the outlook and challenges were discussed on the basis of their current developments. This article covers not only an overview of the state-of-the-art advances of defects and aliovalent doping routes in electroceramics but also the future prospects that may open another window to tune the electrical performance of electroceramics via intentionally introducing certain defects.

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