First-principles calculations of ferroelectric properties in AA′BB′O6 double perovskites with different types of cation ordering

2013 ◽  
Vol 250 (9) ◽  
pp. 1888-1897 ◽  
Author(s):  
N. G. Zamkova ◽  
V. S. Zhandun ◽  
V. I. Zinenko
Keyword(s):  
First Principles ◽  
Ferroelectric Properties ◽  
Cation Ordering ◽  
Double Perovskites ◽  
First Principles Calculations ◽  
Different Types

First-principles investigation of bandgap tailoring in tetragonal Bi2FeCrO6 by magnetic ordering and B-site-cation ordering

2019 ◽  
Vol 13 (01) ◽  
pp. 1950092
Author(s):  
Lijing Wei ◽  
Jianxin Guo ◽  
Li Guan ◽  
Baoting Liu
Keyword(s):  
First Principles ◽  
Magnetic Ordering ◽  
Stable Structure ◽  
Cation Ordering ◽  
First Principles Calculations ◽  
Antiferromagnetic Ordering ◽  
Long Time ◽  
Application Potential

The development of ferroelectric photovoltaic (FE-PV) materials has been limited for a long time due to their large bandgap. Many strategies for lowering the bandgap have been suggested to promote FE-PV properties. The effects of magnetic ordering and B-site-cation ordering to lower the bandgap of FE-PV are investigated in this paper using first-principles calculations. Results show that the most stable structure of tetragonal Bi2FeCrO6 ([Formula: see text]-Bi2[Formula: see text] is the AS1 structure (Fe/Cr alternate stacking ordering) with C-type antiferromagnetic ordering (defined as AC-[Formula: see text]-Bi2FeCrO6), which has a small bandgap, suggesting that AC-[Formula: see text]-Bi2FeCrO6 is among the FE-PV materials with the highest application potential.

Materials Design and Characterization of (Bi1/2Na1/2)TiO3-Bi(B’,B”)O3 Ceramics

2010 ◽  
Vol 445 ◽  
pp. 59-62 ◽  
Author(s):  
Yumiko Oshima ◽  
Yuuki Kitanaka ◽  
Yuji Noguchi ◽  
Masaru Miyayama
Keyword(s):  
Solid Solution ◽  
First Principles ◽  
Structural Characteristics ◽  
Ferroelectric Properties ◽  
Materials Design ◽  
Elastic Compliance ◽  
First Principles Calculations ◽  
Strain Measurements ◽  
Piezoelectric Strain

0.995(Bi1/2Na1/2)TiO3-0.005Bi(B’,B”)O3 solid-solution ceramics (B’,B” denote Zn, Mg, Ni, Ti, Nb) were fabricated and their ferroelectric properties were investigated. Based on the structural characteristics of Bi(B’,B”)O3 analyzed by first-principles calculations, a materials design for obtaining a large piezoelectric strain is proposed: an index Z= Ps∙(ε33*∙s33)1/2, where Ps is spontaneous polarization, ε33* is relative permittivity and s33 is elastic compliance. A positive correlation was observed between Z and effective piezoelectric constant d33* observed for strain measurements.

Magnetic and Ferroelectric Properties of BiCrO 3 from First-Principles Calculations

2014 ◽  
Vol 31 (10) ◽  
pp. 107501 ◽  
Author(s):  
Jun Ding ◽  
Xiu-Bao Kang ◽  
Li-Wei Wen ◽  
Hai-Dong Li ◽  
Jian-Min Zhang
Keyword(s):  
First Principles ◽  
Ferroelectric Properties ◽  
First Principles Calculations

Manipulation of cation combinations and configurations of halide double perovskites for solar cell absorbers

2018 ◽  
Vol 6 (4) ◽  
pp. 1809-1815 ◽  
Author(s):  
Peng Zhang ◽  
Jingxiu Yang ◽  
Su-Huai Wei
Keyword(s):  
Solar Cell ◽  
Electronic Properties ◽  
Metal Cation ◽  
First Principles ◽  
High Efficiency ◽  
Double Perovskite ◽  
Symmetry Analysis ◽  
Double Perovskites ◽  
First Principles Calculations ◽  
Atomic Orbitals

The overall electronic properties of double perovskite A2B+B3+X6 (A = Cs, B+/B3+ = metal cation, and X = halogen anion) as function of atomic orbitals and site occupation of the B+ and B3+ cations are studied by using first-principles calculations and symmetry analysis for high efficiency solar cell absorbers.

scholarly journals Structure and cation ordering in La2UO6, Ce2UO6, LaUO4, and CeUO4 by first principles calculations

2016 ◽  
Vol 123 ◽  
pp. 201-213 ◽  
Author(s):  
L. Casillas-Trujillo ◽  
H. Xu ◽  
J.W. McMurray ◽  
D. Shin ◽  
G. Baldinozzi ◽  
...  
Keyword(s):  
First Principles ◽  
Cation Ordering ◽  
First Principles Calculations

scholarly journals Influence of inversion on Mg mobility and electrochemistry in spinels

2017 ◽  
Author(s):  
Gopalakrishnan Sai Gautam ◽  
Pieremanuele Canepa ◽  
Alexander Urban ◽  
Shou-Hang Bo ◽  
Gerbrand Ceder
Keyword(s):  
First Principles ◽  
Ionic Mobility ◽  
Limiting Factor ◽  
Cation Ordering ◽  
First Principles Calculations ◽  
Synthesis Conditions ◽  
Migration Barriers ◽  
Percolation Thresholds ◽  
Migration Pathways ◽  
The Impact

<div> <div> <div> <p>Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performance depends strongly on synthesis conditions. Using first principles calculations and percolation theory, we explore the extent to which spinel inversion influences Mg2+ ionic mobility in MgMn2O4 as a pro- totypical cathode, and MgIn2S4 as a potential solid electrolyte. We find that spinel inversion and the resulting changes of the local cation ordering give rise to both increased and decreased Mg2+ migration barriers, along specific migration pathways, in the oxide as well as the sulfide. </p> <p>To quantify the impact of spinel inversion on macroscopic Mg2+ transport, we determine the percolation thresholds in both MgMn2O4 and MgIn2S4. Furthermore, we analyze the impact of inversion on the electrochemical properties of the MgMn2O4 cathode via changes in the phase behavior, average Mg insertion voltages and extractable capacities, at varying degrees of inversion. Our results confirm that inversion is a major performance limiting factor of Mg spinels and that synthesis techniques or compositions that stabilize the well-ordered spinel structure are crucial for the success of Mg spinels in multivalent batteries. </p> </div> </div> </div>

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