Site preference of Eu2+ dopants in the (Ba,Sr)13−xAl22−2xSi10+2xO66 phosphor and its effect on the luminescence properties: a density functional investigation

2009 ◽  
Vol 19 (48) ◽  
pp. 9170 ◽  
Author(s):  
Grégoire Denis ◽  
Xavier Rocquefelte ◽  
Philippe Deniard ◽  
Myung-Hwan Whangbo ◽  
Stéphane Jobic
Keyword(s):  
Density Functional ◽  
Luminescence Properties ◽  
Site Preference ◽  
Functional Investigation

Site preference and atomic ordering in the ternary Rh5Ga2As: first-principles calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nilanjan Roy ◽  
Sucharita Giri ◽  
Harshit ◽  
Partha P. Jana
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Structure Type ◽  
Site Preference ◽  
X Ray Diffraction ◽  
Atomic Ordering ◽  
Functional Theory ◽  
The Stability ◽  
Bonding Characteristics

Abstract The site preference and atomic ordering of the ternary Rh5Ga2As have been investigated using first-principles density functional theory (DFT). An interesting atomic ordering of two neighboring elements Ga and As reported in the structure of Rh5Ga2As by X-ray diffraction data only is confirmed by first-principles total-energy calculations. The previously reported experimental model with Ga/As ordering is indeed the most stable in the structure of Rh5Ga2As. The calculation detected that there is an obvious trend concerning the influence of the heteroatomic Rh–Ga/As contacts on the calculated total energy. Interestingly, the orderly distribution of As and Ga that is found in the binary GaAs (Zinc-blende structure type), retained to ternary Rh5Ga2As. The density of states (DOS) and Crystal Orbital Hamiltonian Population (COHP) are calculated to enlighten the stability and bonding characteristics in the structure of Rh5Ga2As. The bonding analysis also confirms that Rh–Ga/As short contacts are the major driving force towards the overall stability of the compound.

Density functional investigation of cytosine on platinum decorated graphene

2021 ◽  
Author(s):  
Shamsan Ali ◽  
Baliram Lone
Keyword(s):  
Density Functional ◽  
Functional Investigation

Density Functional Investigation of the Conversion of Furfural to Furfuryl Alcohol by Reaction with i-Propanol over UiO-66 Metal–Organic Framework

2021 ◽  
Author(s):  
Jarinya Sittiwong ◽  
Sininat Boonmark ◽  
Watinee Nunthakitgoson ◽  
Thana Maihom ◽  
Chularat Wattanakit ◽  
...  
Keyword(s):  
Furfuryl Alcohol ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Functional Investigation ◽  
Organic Framework

Li + Ion Induced Full Visible Emission in Single Eu 2+ ‐Doped White Emitting Phosphor: Eu 2+ Site Preference Analysis, Luminescence Properties, and WLED Applications

2021 ◽  
pp. 2100337
Author(s):  
Dan Zhang ◽  
Xiangting Zhang ◽  
Baofeng Zheng ◽  
Qi Sun ◽  
Zhibo Zheng ◽  
...  
Keyword(s):  
Visible Emission ◽  
Luminescence Properties ◽  
Site Preference ◽  
Preference Analysis ◽  
Li Ion

Density Functional Investigation on Li2MnO3

2012 ◽  
Vol 24 (21) ◽  
pp. 4242-4251 ◽  
Author(s):  
Ruijuan Xiao ◽  
Hong Li ◽  
Liquan Chen
Keyword(s):  
Density Functional ◽  
Functional Investigation

A density-functional investigation of aluminium(III)–citrate complexes

2001 ◽  
Vol 3 (11) ◽  
pp. 1979-1985 ◽  
Author(s):  
Ade´lia J. A. Aquino ◽  
Daniel Tunega ◽  
Georg Haberhauer ◽  
Martin H. Gerzabek ◽  
Hans Lischka
Keyword(s):  
Density Functional ◽  
Functional Investigation

scholarly journals Triberyllium cluster sandwich complexes: A density functional investigation

Polyhedron ◽  
2016 ◽  
Vol 107 ◽  
pp. 107-112 ◽  
Author(s):  
Robert W. Zoellner
Keyword(s):  
Density Functional ◽  
Sandwich Complexes ◽  
Functional Investigation

Density Functional Investigation of Metal−Metal Interactions in Mixed-Valence d2d3(Cr, Mo, W) and d3d4(Mn, Tc, Re) Face-Shared [M2Cl9]2-Systems

2004 ◽  
Vol 43 (21) ◽  
pp. 6734-6744 ◽  
Author(s):  
Germán Cavigliasso ◽  
Peter Comba ◽  
Robert Stranger
Keyword(s):  
Density Functional ◽  
Mixed Valence ◽  
Metal Interactions ◽  
Metal Metal ◽  
Functional Investigation
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