Hybrid improper antiferroelectricity—New insights for novel device concepts

MRS Advances ◽  
2020 ◽  
Vol 5 (64) ◽  
pp. 3521-3545
Author(s):  
Xue-Zeng Lu ◽  
James M. Rondinelli
Keyword(s):  
Thin Films ◽  
Phase Transition ◽  
Energy Storage ◽  
First Principles ◽  
Recent Progress ◽  
First Principles Calculations ◽  
Novel Device ◽  
Antiferroelectric Phase ◽  
Potential Applications ◽  
Related Compounds

AbstractAntiferroelectrics have been studied for decades, with most research focused on PbZrO3 or related compounds obtained through chemical substitution. Although there are several important antiferroelectrics found in AVO4 (A=Dy, Bi), orthorhombic ABC semiconductors (e.g., MgSrSi) and hydrogen-bonded antiferroelectric materials, experimentally demonstrated antiferroelectrics are far less common. Furthermore, antiferroelectrics have potential applications in energy storage and for strain and force generators. In recent years, hybrid improper ferroelectrics have been intensively studied, along which the hybrid improper antiferroelectric phase was proposed and demonstrated in (001) Ruddlesden−Popper A3B2O7 thin films from first-principles calculations. Later, the hybrid improper antiferroelectric phase was discovered experimentally in several Ruddlesden−Popper perovskites in bulk. Across the hybrid improper ferroelectric-antiferroelectric phase transition, several interesting phenomena were also predicted. In this snapshot review, we describe recent progress in hybrid improper antiferroelectricity.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Initial stages of the adsorption of Sc and ScN thin films on GaN(0001): First principles calculations

2013 ◽  
Vol 268 ◽  
pp. 16-21 ◽  
Author(s):  
J. Guerrero-Sánchez ◽  
Gregorio H. Cocoletzi ◽  
J.F. Rivas-Silva ◽  
Noboru Takeuchi
Keyword(s):  
Thin Films ◽  
First Principles ◽  
First Principles Calculations

Orbital change manipulation metal–insulator transition temperature in W-doped VO2

2015 ◽  
Vol 17 (17) ◽  
pp. 11638-11646 ◽  
Author(s):  
Xinfeng He ◽  
Yijie Zeng ◽  
Xiaofeng Xu ◽  
Congcong Gu ◽  
Fei Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
Infrared Spectroscopy ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
Insulator Transition ◽  
First Principles Calculations ◽  
Orbital Structure ◽  
Metal Insulator Transition ◽  
Metal Insulator

Using ultraviolet-infrared spectroscopy and first principles calculations, it is revealed that changes in the orbital structure can regulate the W-doped VO2 phase transition temperature.

Two-dimensional layered Janus-In2SeTe/C2N van der Waals heterostructures for photocatalysis and photovoltaics: first-principles calculations

2020 ◽  
Vol 44 (37) ◽  
pp. 16092-16100
Author(s):  
Xiao-Hua Li ◽  
Bao-Ji Wang ◽  
Hui Li ◽  
Xue-Feng Yang ◽  
Rui-Qi Zhao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Sustainable Energy ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Potential Applications

Through DFT calculations, Janus-In2SeTe/C2N heterostructures are found to have great potential applications in the fields of clean and sustainable energy.

scholarly journals Effect of Zn doping on phase transition and electronic structures of Heusler-type Pd2Cr-based alloys: from normal to all-d-metal Heusler

RSC Advances ◽  
2020 ◽  
Vol 10 (30) ◽  
pp. 17829-17835
Author(s):  
Xiaotian Wang ◽  
Mengxin Wu ◽  
Tie Yang ◽  
Rabah Khenata
Keyword(s):  
Phase Transition ◽  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Zn Doping

By first-principles calculations, for Heusler alloys Pd2CrZ (Z = Al, Ga, In, Tl, Si, Sn, P, As, Sb, Bi, Se, Te, Zn), the effect of Zn doping on their phase transition and electronic structure has been studied in this work.

scholarly journals Atomic and electronic structures of charge-doping VO2: first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (32) ◽  
pp. 18543-18552 ◽  
Author(s):  
Lanli Chen ◽  
Yuanyuan Cui ◽  
Hongjie Luo ◽  
Yanfeng Gao
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Charge Doping

The controllable phase transition temperature in charge doping VO2 is coupled with changes in the atomic and electronic structures. The current results provide a variable way to tune the VO2 phase transition temperature through charge doping.

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