Understanding the A and B-site engineered Lead-Free Ba(1-x)CaxZryTi(1−y)O3 piezoceramics : A perspective from DFT

2021 ◽  
Author(s):  
S Premkumar ◽  
S Radhakrishnan ◽  
Vikas Laxman Mathe
Keyword(s):  
Density Functional Theory ◽  
Solid Solutions ◽  
Density Functional ◽  
Lead Free ◽  
Functional Theory

Density functional theory was used to investigate the structure and polarization of lead-free piezoelectric, Ba(1-x)CaxZryTi(1−y)O3, perovskite solid solutions namely BaTiO3 (BT), Ba(Zr0.125Ti0.875)O3 (BZT), (Ba0.875Ca0.125)TiO3 (BCT) and Ba0.875Ca0.125(Zr0.125Ti0.875)O3 (BCZT). Here we...

scholarly journals Recently synthesized (Ti1−xMox)2AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations

RSC Advances ◽  
2020 ◽  
Vol 10 (52) ◽  
pp. 31535-31546 ◽  
Author(s):  
M. A. Ali ◽  
S. H. Naqib
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Solid Solutions ◽  
Density Functional ◽  
Functional Theory ◽  
Ab Initio Simulations

The structural, electronic, mechanical and thermodynamic properties of (Ti1−xMox)2AlC (0 ≤ x ≤ 0.20) were explored using density functional theory.

XPS experimental and DFT investigations on solid solutions of Mo1−xRexS2 (0 < x < 0.20)

Nanoscale ◽  
2018 ◽  
Vol 10 (21) ◽  
pp. 10232-10240 ◽  
Author(s):  
Svetlana A. Dalmatova ◽  
Anastasiya D. Fedorenko ◽  
Lev N. Mazalov ◽  
Igor P. Asanov ◽  
Alexandra Yu. Ledneva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid Solutions ◽  
Density Functional ◽  
Photoelectron Spectra ◽  
Functional Theory ◽  
X Ray

The synthesis, characterization, experimental X-ray photoelectron spectra (XPS) and density-functional theory (DFT) investigations on solid solutions of Mo1−xRexS2 (x = 0.05, 0.10, 0.15 and 0.20) are reported herein.

Combining theory and experiment in the design of a lead-free ((CH3NH3)2AgBiI6) double perovskite

2017 ◽  
Vol 41 (18) ◽  
pp. 9598-9601 ◽  
Author(s):  
Pengfei Cheng ◽  
Tao Wu ◽  
Yajuan Li ◽  
Lei Jiang ◽  
Weiqiao Deng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Double Perovskite ◽  
Lead Free ◽  
Functional Theory ◽  
Theory And Experiment

A lead-free double perovskite, (CH3NH3)2AgBiI6, which is rather stable, was investigated using a combination of experiment and density functional theory.

scholarly journals Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

2016 ◽  
Vol 4 (31) ◽  
pp. 12025-12029 ◽  
Author(s):  
Zeyu Deng ◽  
Fengxia Wei ◽  
Shijing Sun ◽  
Gregor Kieslich ◽  
Anthony K. Cheetham ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Experimental Approach ◽  
Lead Free ◽  
Double Perovskites ◽  
Functional Theory

Density functional theory screening of the hybrid double perovskites (MA)2BIBiX6 (BI = K, Cu, Ag, Tl; X = Cl, Br, I) was performed and (MA)2TlBiBr6, isoelectronic with MAPbBr3, was synthesised and found to have a band gap of ∼2.0 eV.

Properties of Lead-Free Hybrid Organic-Inorganic Halide Perovskite CH3NH3BX3 Using Density Functional Theory

2017 ◽  
Vol 4 (4) ◽  
pp. 5154-5160 ◽  
Author(s):  
N. Suhaili ◽  
M.F.M. Taib ◽  
M.K. Yaakob ◽  
O.H. Hassan ◽  
M.Z.A. Yahya
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Lead Free ◽  
Functional Theory ◽  
Halide Perovskite
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