scholarly journals Energetics of oxygen-octahedra rotations in perovskite oxides from first principles

2018 ◽  
Vol 97 (2) ◽  
Author(s):  
Peng Chen ◽  
Mathieu N. Grisolia ◽  
Hong Jian Zhao ◽  
Otto E. González-Vázquez ◽  
L. Bellaiche ◽  
...  
Keyword(s):  
First Principles ◽  
Perovskite Oxides ◽  
Oxygen Octahedra

scholarly journals Polymorphism in Bi-based perovskite oxides: A first-principles study

2018 ◽  
Vol 2 (10) ◽  
Author(s):  
Akansha Singh ◽  
Viveka N. Singh ◽  
Enric Canadell ◽  
Jorge Íñiguez ◽  
Oswaldo Diéguez
Keyword(s):  
First Principles ◽  
Perovskite Oxides ◽  
First Principles Study

scholarly journals Strain-induced creation and switching of anion vacancy layers in perovskite oxynitrides

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Takafumi Yamamoto ◽  
Akira Chikamatsu ◽  
Shunsaku Kitagawa ◽  
Nana Izumo ◽  
Shunsuke Yamashita ◽  
...  
Keyword(s):  
First Principles ◽  
Lattice Strain ◽  
Anion Vacancy ◽  
Perovskite Oxides ◽  
Strain Effect ◽  
First Principles Calculations ◽  
Ammonia Treatment ◽  
Oxide Heterostructures ◽  
Thin Film Oxides ◽  
Order Pattern

AbstractPerovskite oxides can host various anion-vacancy orders, which greatly change their properties, but the order pattern is still difficult to manipulate. Separately, lattice strain between thin film oxides and a substrate induces improved functions and novel states of matter, while little attention has been paid to changes in chemical composition. Here we combine these two aspects to achieve strain-induced creation and switching of anion-vacancy patterns in perovskite films. Epitaxial SrVO3 films are topochemically converted to anion-deficient oxynitrides by ammonia treatment, where the direction or periodicity of defect planes is altered depending on the substrate employed, unlike the known change in crystal orientation. First-principles calculations verified its biaxial strain effect. Like oxide heterostructures, the oxynitride has a superlattice of insulating and metallic blocks. Given the abundance of perovskite families, this study provides new opportunities to design superlattices by chemically modifying simple perovskite oxides with tunable anion-vacancy patterns through epitaxial lattice strain.

First-Principles Studies of Structural Domain Walls

Domain Walls ◽  
2020 ◽  
pp. 36-75
Author(s):  
J. Íñiguez
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Large Scale ◽  
Domain Walls ◽  
Perovskite Oxides ◽  
Added Value ◽  
Structural Domain ◽  
Simulation Methods ◽  
Functional Theory ◽  
Large Scale Simulations

This chapter discusses representative first-principles studies of structural domain walls in ferroics, focusing on the compounds that have received most attention by the simulations community so far: perovskite oxides. It describes in some detail a reduced number of case studies that come handy to illustrate different effects and to highlight the added value of the first-principles investigations. As regards the simulation methods, the chapter focuses on applications of density functional theory (DFT), typically employing an approximation for an effective treatment of ionic cores. A discussion on the application to domain-wall problems of first-principles-based methods for large-scale simulations of ferroelectrics and ferroelastics is also included. Finally, this chapter briefly on the opportunities and challenges for first-principles research in this field.

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