scholarly journals Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1−xNixOsO6 double perovskites

RSC Advances ◽  
2020 ◽  
Vol 10 (27) ◽  
pp. 16179-16186 ◽  
Author(s):  
Shalika R. Bhandari ◽  
D. K. Yadav ◽  
B. P. Belbase ◽  
M. Zeeshan ◽  
B. Sadhukhan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Double Perovskite ◽  
Density Functional Theory Calculations ◽  
Double Perovskites ◽  
Functional Theory ◽  
Perovskite Material

With the help of density functional theory calculations, we explored the recently synthesized double perovskite material Ca2CrOsO6 and found it to be a ferrimagnetic insulator with a band gap of ∼0.6 eV.

scholarly journals Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba2InTaO6

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9522-9532 ◽  
Author(s):  
Sajad Ahmad Dar ◽  
Ramesh Sharma ◽  
Vipul Srivastava ◽  
Umesh Kumar Sakalle
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Double Perovskite ◽  
Wide Band ◽  
Wide Band Gap ◽  
Functional Theory

In the present paper, double perovskite Ba2InTaO6 was investigated in terms of its structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties using density-functional theory (DFT).

Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

2016 ◽  
Vol 4 (29) ◽  
pp. 11498-11506 ◽  
Author(s):  
Taehun Lee ◽  
Yonghyuk Lee ◽  
Woosun Jang ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Water Splitting ◽  
Anode Material ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Good Alternative ◽  
Functional Theory ◽  
Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

scholarly journals Predicted polymorph manipulation in an exotic double perovskite oxide

2019 ◽  
Vol 7 (39) ◽  
pp. 12306-12311 ◽  
Author(s):  
He-Ping Su ◽  
Shu-Fang Li ◽  
Yifeng Han ◽  
Mei-Xia Wu ◽  
Churen Gui ◽  
...  
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Double Perovskite ◽  
Density Functional Theory Calculations ◽  
Perovskite Oxide ◽  
Functional Theory ◽  
First Time ◽  
Perovskite Type

First-principles density functional theory calculations, for the first time, was used to predict the Mg3TeO6-to-perovskite type phase transition in Mn3TeO6 at around 5 GPa.

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.

scholarly journals Controlling Multiple Orderings in Metal Thiocyanate Molecular Perovskites Ax{Ni[Bi(SCN)6]}

2020 ◽  
Author(s):  
Jie Yie Lee ◽  
Sanliang Ling ◽  
Stephen Argent ◽  
Mark Senn ◽  
Laura Cañadillas-Delgado ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Double Perovskites ◽  
Functional Theory ◽  
X Ray ◽  
Vacancy Ordering ◽  
A Site ◽  
Symmetry Mode ◽  
Site Vacancy

<p>We report four new A-site vacancy ordered thiocyanate double double perovskites,</p><p>A1􀀀xfNi[Bi(SCN)6]1􀀀x3 }, A = K<sup>+</sup>, NH4<sup>+</sup>, CH3(NH3)<sup>+</sup> (MeNH<sub>3</sub><sup>+</sup>) and C(NH<sub>2</sub>)<sub>3</sub><sup>+</sup> (Gua<sup>+</sup>), including the first examples of thiocyanate perovskites containing organic A-site cations. We show, using a combination of X-ray and neutron diffraction, that the structure of these frameworks depends on the A-site cation, and that these frameworks possess complex vacancy-ordering patterns and cooperative octahedral tilts distinctly different from atomic perovskites. Density functional theory calculations uncover the energetic origin of these complex orders and allow us to propose a simple rule to predict favoured A-site cation orderings for a given tilt sequence. We use these insights, in combination with symmetry mode analyses, to show that these complex orders offer a new route to non-centrosymmetric perovskites which render them as excellent candidates for</p><p>piezo- and ferroelectric applications.</p>

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