Chemical Design of a New Displacive-type Ferroelectric

2022 ◽  
Author(s):  
Mitsuru Itoh ◽  
Yosuke Hamasaki ◽  
Hiroshi Takashima ◽  
Rie Yokoi ◽  
Ayako Taguchi ◽  
...  
Keyword(s):  
Leading Role ◽  
Perovskite Type Oxide ◽  
Chemical Design ◽  
Perovskite Type ◽  
Displacive Type ◽  
Ferroelectric Perovskite

Since the discovery of the ferroelectric perovskite-type oxide BaTiO3 in 1943, numerous materials have been surveyed as candidates for new ferroelectrics. Perovskite-type materials have played a leading role in basic...

First-principles Studies of Phase Stability and the Neutral Atomic Vacancies in LiNbO3, NaNbO3 and KNbO3

2005 ◽  
Vol 902 ◽  
Author(s):  
Akio Shigemi ◽  
Takahiro Wada
Keyword(s):  
Enthalpy Of Formation ◽  
Density Functional ◽  
Formation Energy ◽  
Type Structure ◽  
Enthalpies Of Formation ◽  
Functional Formalism ◽  
Reducing Atmosphere ◽  
Perovskite Type Oxide ◽  
Formation Energies ◽  
Perovskite Type

AbstractWe overall evaluated the enthalpies of formation and the formation energies of neutral vacancies in ANbO3 (A = Li, Na, K) using a plane-wave pseudopotential method within a density functional formalism. The LiNbO3 phase with the LiNbO3-type structure was confirmed to have lower enthalpy of formation than that with perovskite- or ilmenite-type structure. The NaNbO3 (R3c) and KNbO3 (Bmm2 and R3m) phases with the lowest symmetry were found to have the lowest enthalpy of formation. The formation energy of a A vacancy was found to be the lowest under an oxidizing atmosphere and that of an O vacancy was found to be the lowest under a reducing atmosphere. The formation energy of a Nb vacancy was the highest under both oxygen-rich and -poor conditions. These results are in agreement with the empirical rule that B site defects in perovskite-type oxide do not exist.

The effect of carbon–polyaniline hybrid coating on high-temperature electrochemical performance of perovskite-type oxide LaFeO3 for MH–Ni batteries

2015 ◽  
Vol 17 (27) ◽  
pp. 18185-18192 ◽  
Author(s):  
Yaru Pei ◽  
Wenkai Du ◽  
Yuan Li ◽  
Wenzhuo Shen ◽  
Yunchai Wang ◽  
...  
Keyword(s):  
High Temperature ◽  
Electrochemical Performance ◽  
Hybrid Coating ◽  
Perovskite Type Oxide ◽  
Perovskite Type

An efficient carbon–polyaniline (PANI)-coated method was applied for perovskite-type oxide LaFeO3 to enhance its high-temperature electrochemical performance.

Is ReO3 a mixed ionic–electronic conductor? A DFT study of defect formation and migration in a BVIO3 perovskite-type oxide

2018 ◽  
Vol 20 (12) ◽  
pp. 8008-8015 ◽  
Author(s):  
J. P. Parras ◽  
A. R. Genreith-Schriever ◽  
H. Zhang ◽  
M. T. Elm ◽  
T. Norby ◽  
...  
Keyword(s):  
Defect Formation ◽  
Dft Study ◽  
Lithium Ions ◽  
Electronic Conductor ◽  
Hydronium Ions ◽  
Perovskite Type Oxide ◽  
Mixed Ionic Electronic Conductor ◽  
And Migration ◽  
Oxide Ions ◽  
Perovskite Type

Unexpected behaviour of the migration energetics of oxide ions, hydronium ions and lithium ions in perovskite-structured ReO3.

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