Record Details

Structural and electronic properties of Graphene and Silicene : an FP-(L)APW plus lo Study

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Structural and electronic properties of Graphene and Silicene : an FP-(L)APW plus lo Study
 
Creator BEHERA, H
MUKHOPADHYAY, G
 
Subject plane-wave method
constants
graphite
surfaces
graphene
silicene
2d honey comb structure
first-principle calculations
 
Description We report here the structural and electronic properties of graphene and silicene (the silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented plane wave plus local orbital (FP-(L)APW+lo) method. On structure optimization, we found that the graphene-like honeycomb- structure of Si is buckled (buckling parameter Delta similar or equal to 0.44 angstrom) in contrast with graphene whose structure is planar (Delta = 0.0 angstrom). In spite of the buckled-structure, silicene has an electronic structure similar to that of graphene. The results are in agreement with previous reports based on other methods. We have also calculated the lower bounds of the lattice constant "a" of these 2D systems, within the present method of study which are our new results.
 
Publisher AMER INST PHYSICS
 
Date 2011-10-23T12:24:32Z
2011-12-15T09:11:09Z
2011-10-23T12:24:32Z
2011-12-15T09:11:09Z
2010
 
Type Proceedings Paper
 
Identifier INTERNATIONAL CONFERENCE ON PHYSICS OF EMERGING FUNCTIONAL MATERIALS (PEFM-2010),1313,152-155
978-0-7354-0868-5
0094-243X
http://dspace.library.iitb.ac.in/xmlui/handle/10054/15129
http://hdl.handle.net/100/1884
 
Source International Conference on Physics of Emerging Functional Materials,Mumbai, INDIA,SEP 22-24, 2010
 
Language English