The Effect of N Vacancy on GaN Doped by Fe

2012 ◽  
Vol 463-464 ◽  
pp. 560-564
Author(s):  
Yu Feng Wang ◽  
Chong Yang ◽  
Ting Ting Guo

Using general graduated approximation (GGA) of the ab-initio based on density functional theory (DFT), three models of possible double Fe doping GaN and three models of possible N vacancy and double Fe codoping GaN were calculated. The results show that in the three models of double Fe doping GaN, the energies of antiferromagnetism (AFM) are lower than the ones of ferromagnetism (FM), which shows that the ground state of Fe doping GaN will be AFM, this agrees on the conclusion of literature [15]. After adding vacancies 2 and 3 respectively, we found a ferrimagnetic (FIM) ground state. But after adding vacancy 1, the ground state was still AFM.

2002 ◽  
Vol 717 ◽  
Author(s):  
Milan Diebel ◽  
Scott T. Dunham

AbstractImplanted fluorine has been observed to behave unusually in silicon, manifesting apparent uphill diflusion [1]. We are further motivated to understand the behavior of implanted fluorine in silicon by experiments which suggest that fluorine reduces boron diflusion [2, 3, 4, 5] and enhances boron activation in shallow junctions [2, 3]. In order to investigate fluorine behavior, we calculated the energy of fluorine defect structures in the framework of density functional theory (DFT). Besides identifying the ground-state con.guration of a single fluorine atom in silicon, a set of energetically favorable fluorine defect structures were found. The latter strongly suggests a distinct fluorine diflusion mechanism, which was implemented in a continuum diflusion simulation and compared to experimental data.


1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic

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


Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.


Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...


RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.


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