Why host to dopant energy transfer is absent in the MgAl2O4:Eu3+ spinel? And exploring Eu3+ site distribution and local symmetry through its photoluminescence: interplay of experiment and theory

RSC Advances ◽  
2016 ◽  
Vol 6 (49) ◽  
pp. 42923-42932 ◽  
Author(s):  
Santosh K. Gupta ◽  
P. S. Ghosh ◽  
Nimai Pathak ◽  
R. M. Kadam
Keyword(s):  
Energy Transfer ◽  
Dft Calculations ◽  
Site Occupancy ◽  
Local Symmetry ◽  
Site Distribution ◽  
Local Site

Local site occupancy of Eu3+ in combustion synthesized MgAl2O4 spinel and host → Eu3+ energy transfer dynamics is investigated using photoluminescence and DFT calculations.

Experimental and theoretical approach to account for green luminescence from Gd2Zr2O7 pyrochlore: exploring the site occupancy and origin of host-dopant energy transfer in Gd2Zr2O7:Eu3+

RSC Advances ◽  
2016 ◽  
Vol 6 (50) ◽  
pp. 44908-44920 ◽  
Author(s):  
Santosh K. Gupta ◽  
P. S. Ghosh ◽  
C. Reghukumar ◽  
N. Pathak ◽  
R. M. Kadam
Keyword(s):  
Energy Transfer ◽  
Dft Calculations ◽  
Theoretical Approach ◽  
Site Occupancy ◽  
Green Emission ◽  
Green Luminescence ◽  
Local Site

Origin of green emission in undoped Gd2Zr2O7 and photophysical characteristics such as local site and energy transfer dynamics of Gd2Zr2O7:Eu3+ is investigated using PL and DFT calculations.

Single oxygen vacancy in BaCoO3: Hybrid DFT calculations and local site symmetry approach

2022 ◽  
Vol 375 ◽  
pp. 115835
Author(s):  
Davis Zavickis ◽  
Guntars Zvejnieks ◽  
Andrei Chesnokov ◽  
Denis Gryaznov
Keyword(s):  
Oxygen Vacancy ◽  
Dft Calculations ◽  
Site Symmetry ◽  
Symmetry Approach ◽  
Local Site ◽  
Single Oxygen

Site occupancy and enhanced luminescence of broadband NIR gallogermanate phosphors by energy transfer

2019 ◽  
Vol 103 (1) ◽  
pp. 202-213 ◽  
Author(s):  
Tongyu Gao ◽  
Weidong Zhuang ◽  
Ronghui Liu ◽  
Yuanhong Liu ◽  
Chunpei Yan ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Site Occupancy ◽  
Enhanced Luminescence

Investigation of site occupancy and photoluminescence of Ce3+ in cubic borate Ba3Y2(B2O5)3 and Ce3+ → Tb3+ energy transfer behavior

2019 ◽  
Vol 91 ◽  
pp. 246-252 ◽  
Author(s):  
Pianpian Wu ◽  
Xubo Tong ◽  
Yang Xu ◽  
Jin Han ◽  
Hyo Jin Seo ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Site Occupancy ◽  
Transfer Behavior

Local Site Distribution of Oxygen in Silicon-Rich Oxide Thin Films: A Tool to Investigate Phase Separation

2012 ◽  
Vol 116 (18) ◽  
pp. 10039-10047 ◽  
Author(s):  
Davor Ristić ◽  
Mile Ivanda ◽  
Giorgio Speranza ◽  
Zdravko Siketić ◽  
Ivančica Bogdanović-Radović ◽  
...  
Keyword(s):  
Thin Films ◽  
Phase Separation ◽  
Oxide Thin Films ◽  
Site Distribution ◽  
Local Site

scholarly journals Probing local site environments and distribution of manganese in SrZrO3:Mn; PL and EPR spectroscopy complimented by DFT calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (23) ◽  
pp. 17501-17513 ◽  
Author(s):  
Nimai Pathak ◽  
Santosh K. Gupta ◽  
P. S. Ghosh ◽  
A. Arya ◽  
V. Natarajan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Theoretical Approach ◽  
Epr Spectroscopy ◽  
Valence State ◽  
Local Environment ◽  
Local Site

In order to understand the local environment, valence state and distribution of manganese; a combined experimental and theoretical approach based on PL, EPR and DFT is reported for Sr(1−x)Zr(1−y)Mn(x+y)O3, also explaining the origin of various defect related emissions.

Hydrogen Intercalation Sites in Rutile Predicted from Ab Initio Calculations

2004 ◽  
Vol 813 ◽  
Author(s):  
Marina V. Koudriachova ◽  
Nicholas M. Harrison ◽  
Simon W. de Leeuw
Keyword(s):  
Site Occupancy ◽  
Local Symmetry ◽  
Local Geometry ◽  
First Principles Calculations ◽  
Magnetic Resonance Data ◽  
Hydrogen Intercalation ◽  
Counter Ions ◽  
Resonance Data ◽  
Current Experimental Data ◽  
Local Distortions

ABSTRACTThe geometry of hydrogen intercalation sites in rutile TiO2 has been examined with first principles calculations. The calculations predict a new intercalation site, which is consistent with current experimental data. The apparent contradictions between spectroscopic, diffraction and magnetic resonance data are resolved by taking into account the strong local distortions of the structure induced by localization of charge donated by hydrogen. In particular the predicted OH vibrational frequency is in excellent agreement with the experimentally measured value. A similar local geometry is predicted in the presence of trivalent counter ions but with a preferential site occupancy consistent with the local symmetry implied by spectroscopic measurements of aluminium substituted titania.

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