Document Details

Document Type : Article In Journal 
Document Title :
Density functional calculations for manganese impurity in bulk silicon material
Density functional calculations for manganese impurity in bulk silicon material
 
Subject : Physics 
Document Language : English 
Abstract : Using the density functional theory within the spin generalised gradient approximation (σGGA), we systematically investigate the structural, magnetic, and electronic properties of silicon crystal upon the influence of doping manganese atoms. We have also presented detailed results and comparison for the substitutional and interstitial Mn-doped structures. It is found that the tetrahedral interstitial site is the energetically most stable structure for the Mn-doped Si with a little energy preferency over the substitutional site. To account the effect of the electron correlation on the Mn 3d orbitais, we have carried out similar calculations by employing the Hubbard potential U within the standard GGA method (viz. σGGA+U method). Finally we have compared the results obtained within these computational approaches, σGGA and σGGA+U, with the available theoretical and experimental findings. 
ISSN : 0921-4526 
Journal Name : Physica B: Condensed Matter 
Volume : 405 
Issue Number : 19 
Publishing Year : 1431 AH
2010 AD 
Article Type : Article 
Added Date : Sunday, October 16, 2011 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
علي زين الزهرانيAlZahrani, Ali ZResearcherDoctorateazalzahrani@kau.edu.sa

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