Document Details

Document Type : Article In Journal 
Document Title :
First-principles investigations of low-coverage Ca-induced reconstructions on the Si(001) surface
First-principles investigations of low-coverage Ca-induced reconstructions on the Si(001) surface
 
Subject : Physics 
Document Language : English 
Abstract : Using the pseudopotential method and the local density approximation of density functional theory we have investigated the stability, atomic geometry, and electronic states for low-coverage Ca adsorbates on the Si(001) surface within the (2 × n) reconstructions with n = 2, 3, 4, 5. Our total energy calculations suggest that the (2 × 4) phase represents the most energetically stable structure with the Ca coverage of 0.375 ML. Within this structural model, each Ca atom is found to form a bridge with the inner two Si-Si dimers. The inner Si-Si dimers become elongated and symmetric (untilted). The band structure calculation indicates that the system is semiconducting with a small band gap. Significant amount of charge transfer from the Ca atoms to neighbouring Si atoms has been concluded by analysing the electronic charge density and simulation of scanning tunnelling microscopy images. The highest occupied and lowest unoccupied electronic states are found to arise from the inner and outer Si-Si dimer components, respectively. 
ISSN : 0039-6028 
Journal Name : Surface Science 
Volume : 605 
Issue Number : 1 
Publishing Year : 1432 AH
2011 AD 
Article Type : Article 
Added Date : Wednesday, February 15, 2012 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
علي زين الزهرانيAlZahrani, Ali ZResearcherDoctoratealizain2000@hotmail.com
G P SrivastavaSrivastava, G PResearcherDoctorategps@excc.ex.ac.uk

Files

File NameTypeDescription
 32298.pdf pdfAbstract

Back To Researches Page