An ab initio computational study of pure Zn3N2 and its native point defects and dopants Cu, Ag and Au

2014 ◽  
Vol 564 ◽  
pp. 331-338 ◽  
Author(s):  
Nanke Jiang ◽  
Jason L. Roehl ◽  
Sanjay V. Khare ◽  
Daniel G. Georgiev ◽  
Ahalapitiya H. Jayatissa
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Computational Study ◽  
Native Point Defects

First-principles calculations to identify key native point defects in Sr4Al14O25

2022 ◽  
Author(s):  
William Lafargue-Dit-Hauret ◽  
Camille Latouche ◽  
Bruno Viana ◽  
Mathieu Allix ◽  
Stéphane Jobic
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
First Principles ◽  
Defect Formation ◽  
Computational Study ◽  
Host Lattice ◽  
First Principles Calculations ◽  
Native Point Defects ◽  
Formation Enthalpies ◽  
First Time

This article reports for the first time an in-depth ab initio computational study on intrinsic point defects in Sr4Al14O25 that serves as host lattice for numerous phosphors. Defect Formation Enthalpies...

Ab initio investigation of native point defects in Mg 24 Y 5

2015 ◽  
Vol 167 ◽  
pp. 70-76 ◽  
Author(s):  
Jie Zheng ◽  
Xiao Tian ◽  
Xiao-Lin Wei ◽  
Lin Shao ◽  
Xiong-Ze Pan ◽  
...  
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Native Point Defects

Ab initio study of native point defects in ZnO under pressure

2015 ◽  
Vol 201 ◽  
pp. 130-134 ◽  
Author(s):  
Xiaojing Sha ◽  
Fubo Tian ◽  
Da Li ◽  
Defang Duan ◽  
Binhua Chu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Study ◽  
Native Point Defects

Influence of hydrostatic pressure on the native point defects in wurtzite ZnO: Ab initio calculation

2008 ◽  
Vol 372 (30) ◽  
pp. 5077-5082 ◽  
Author(s):  
Y.Q. Gai ◽  
B. Yao ◽  
Y.F. Li ◽  
Y.M. Lu ◽  
D.Z. Shen ◽  
...  
Keyword(s):  
Hydrostatic Pressure ◽  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Calculation ◽  
Native Point Defects

The native point defects of ternary C14 Laves phase Mg 2 Cu 3 Si: Ab initio investigation

2017 ◽  
Vol 254 ◽  
pp. 75-81 ◽  
Author(s):  
Xue-Feng Shi ◽  
Xiao-Jing Yao ◽  
Yan Yang ◽  
Bi-Yu Tang
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Laves Phase ◽  
Native Point Defects

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

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