scholarly journals Changing the Sensitivity and Operating Range of the Ba2MgWO6 : Eu3+ Optical Thermometer by Applying the Distinct Synthesis Routes

2021 ◽  
Author(s):  
T. H. Quan Vu ◽  
Bartosz Bondzior ◽  
Dagmara Stefańska ◽  
Natalia Miniajluk-Gaweł ◽  
Maciej J. Winiarski ◽  
...  
Keyword(s):  
Density Functional ◽  
Double Perovskite ◽  
Relative Sensitivity ◽  
The Novel ◽  
Functional Theory ◽  
Temperature Detection ◽  
Precision Temperature ◽  
Synthesis Routes ◽  
Optical Thermometer ◽  
Co Precipitation

Abstract The suitability of Ba2MgWO6 (BMW) double perovskite doped with Eu3+ for the construction of an optical thermometer was tested. It has been shown that by controlling the conditions of BMW synthesis, the sensitivity of the optical thermometer and the useful range of its work can be changed. Pure BMW and doped with Eu3+ samples were prepared using the mechano-chemical (MC) and co-precipitation (CP) methods. Both the absolute sensitivity and the relative sensitivity in relation to the synthesis route are estimated. The findings proved that the relative sensitivity can be modulated from 1.17 %K− 1 at 248 K, to 1.5%K− 1 at 120 K for the co-precipitation and the mechanochemical samples, respectively. These spectacular results confirm the applicability of the Ba2MgWO6: Eu3+ for the novel luminescent sensors in high-precision temperature detection devices. Density-functional theory (DFT) was applied to elucidate the origin of the host emission.

scholarly journals On how the mechanochemical and co-precipitation synthesis method changes the sensitivity and operating range of the Ba2Mg1-xEuxWO6 optical thermometer

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Quan T. H. Vu ◽  
Bartosz Bondzior ◽  
Dagmara Stefańska ◽  
Natalia Miniajluk-Gaweł ◽  
Maciej J. Winiarski ◽  
...  
Keyword(s):  
Density Functional ◽  
Synthesis Method ◽  
Double Perovskite ◽  
Relative Sensitivity ◽  
The Novel ◽  
Temperature Detection ◽  
The Density Functional Theory ◽  
Precision Temperature ◽  
Optical Thermometer ◽  
Co Precipitation

AbstractThe suitability of Ba2MgWO6 (BMW) double perovskite doped with Eu3+ for the construction of an optical thermometer was tested. It has been shown that by controlling the conditions of BMW synthesis, the sensitivity of the optical thermometer and the useful range of its work can be changed. Pure BMW and doped with Eu3+ samples were prepared using the mechano-chemical and co-precipitation methods. Both the absolute sensitivity and the relative sensitivity in relation to the synthesis route were estimated. The findings proved that the relative sensitivity can be modulated from 1.17%K−1 at 248 K, to 1.5%K−1 at 120 K for the co-precipitation and the mechanochemical samples, respectively. These spectacular results confirm the applicability of the Ba2MgWO6: Eu3+ for the novel luminescent sensors in high-precision temperature detection devices. The density-functional theory was applied to elucidate the origin of the host emission.

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.

Targeting complex plutonium oxides by combining crystal chemical reasoning with density-functional theory calculations: the quaternary plutonium oxide Cs2PuSi6O15

2020 ◽  
Vol 56 (66) ◽  
pp. 9501-9504
Author(s):  
Kristen A. Pace ◽  
Vladislav V. Klepov ◽  
Matthew S. Christian ◽  
Gregory Morrison ◽  
Travis K. Deason ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crystal Growth ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Crystal Chemical ◽  
The Novel ◽  
Functional Theory ◽  
The Stability ◽  
Chemical Reasoning

The stability of the novel Pu(iv) silicate, Cs2PuSi6O15, was predicted from a combination of crystal chemical reasoning and DFT calculations and confirmed by its synthesis via flux crystal growth.

scholarly journals Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd1−xCaxBaCo2O5+δ (0 ≤ x ≤ 0.4)

RSC Advances ◽  
2019 ◽  
Vol 9 (35) ◽  
pp. 20161-20168
Author(s):  
Rong Zhang ◽  
Bo Xiang ◽  
Lei Xu ◽  
Liru Xia ◽  
Chunhua Lu
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Catalytic Efficiency ◽  
Double Perovskite ◽  
Functional Theory ◽  
Ca Doping ◽  
Valence States

Ca-doping affects the overall catalytic efficiency by adjusting the distribution of Co valence states and oxygen vacancies due to the strengthening of the charge transfer between O-2p and Co-3d orbitals upon substitution of Gd by Ca.

scholarly journals Chemical Bonding in Metallic Rutile-type Oxides TO2 (T = Ru, Rh, Pd, Pt)

2007 ◽  
Vol 62 (7) ◽  
pp. 949-954 ◽  
Author(s):  
Gérard Demazeau ◽  
Samir F. Matar ◽  
Rainer Pöttgen
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Chemical Bonding ◽  
Density Functional ◽  
Field Analysis ◽  
Transition Elements ◽  
Functional Theory ◽  
Synthesis Routes ◽  
Oxygen Bond

Abstract Synthesis routes to rutile-type oxides with 4d and 5d transition elements are summarized. Trends in electronic structure have been established through an analysis in the framework of density functional theory presenting the band structure, the density of states and the properties of chemical bonding. The metal-oxygen bond is found to play the major role in bonding of the system in the valence band. Throughout the series 4d → 5d (RuO2, RhO2, PdO2 and PtO2) the crystal field analysis of the band structure shows a lowering of eg towards t2g manifolds and a broadening of the overall density of states. In the vicinity of the Fermi level the role of the antibonding metal-oxygen character is investigated in the context of instability towards possible magnetic polarization, especially for RuO2.

ELECTRONIC STRUCTURE OF Si20 FULLERENE AND SOLID Si20

1996 ◽  
Vol 03 (01) ◽  
pp. 721-728 ◽  
Author(s):  
SUSUMU SAITO
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Level Density ◽  
The Novel ◽  
Functional Theory ◽  
Metal Atoms ◽  
The Density Functional Theory ◽  
Real Geometry ◽  
Bond Network ◽  
The Ideal

The electronic structure of the dodecahedral Si 20 fullerene obtained in the density-functional theory is discussed. In addition, the Si 46 lattice, which is known to be the real geometry of the Si atoms when crystallized with metal atoms, is pointed out to be essentially solid Si 20, and its geometrical and electronic properties are also discussed. The novel pentagonal bond network in these materials is found to have strong influence on their electronic structure. In the case of Na 2 Ba 6 Si 46, which is the ideal phase of superconducting-doped solid Si 20, the high Fermi-level density of states due to the hybridization between the Ba states and the Si 46 conduction-band states is considered to be important for the observed superconductivity.

ELECTRONIC STRUCTURE OF K0.8Fe2Se2 FROM DENSITY FUNCTIONAL THEORY GW METHOD SIMULATION

2013 ◽  
Vol 27 (15) ◽  
pp. 1362017
Author(s):  
LIUXI TAN ◽  
RUI GUO ◽  
SHIZHONG YANG ◽  
EBRAHIM KHOSRAVI ◽  
GUANG-LIN ZHAO ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electric Dipole ◽  
First Principles ◽  
Density Functional ◽  
Lattice Distortion ◽  
The Novel ◽  
Functional Theory ◽  
Density Analysis ◽  
Iron Based

First principles density functional theory — based (GW) method — was used to simulate the electronic structure of the novel iron-based superconductor K 0.8 Fe 2 Se 2. The calculated band gap of K 0.8 Fe 2 Se 2 at the Γ point is 0.15 eV, which is significantly lower than the 0.61 eV of vacancy free crystal KFe 2 Se 2. The d-orbital of Fe atom is overlapped with the p-orbital of Se atom. Charge density analysis shows strong lattice distortion and vacancy related electric dipole and quadruple near the K vacancy. The reflectivity is anisotropic in three coordinate directions.

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