J. Nano.- Electron. Phys.


2    

 

ELECTRONIC PROPERTIES OF TIN TELLURIDE: A FIRST PRINCIPLES

STUDY

G. Sharma1, P. Bhambhani 1, N. Munjal1, V. Sharma2 , B.K. Sharma3













ABSTRACT

            
           
 ab initio
           

             
 
             
 

Keywords: SnTe, electron momentum density, IV-VI semiconductor and LCAO method etc.
(Received …., in final form …. !!! Will be written by the editors !!!)

1. INTRODUCTION
        

        
           
      
           

 O h Fmm 

     D h Pnma  



  

            

         
              
  
            
            


 
 

2. COMPUTATIONAL DETAILS
 
       ab-initio    
           
           
            
 
 
           
           
 Fmm      a      
 k 
          
           p 


n  p i r   ipr  dr 
i
p r

p

J  pz  n p dpx dp y   

 


3. RESULTS AND DISCUSSION

            
           
          
 
   
  
    

 
              
             
              
            
 
         
   


Table 1 - Unconvoluted valence Compton profiles of SnTe computed using PBE

correlation functional within the DFT–LCAO method.

pz J(pz) in e/a.u.
(a.u.)
J100 J110 J111 Jave.

    

    
    
    
    
    
    
    
    
    
    
    
    
    
    
    
    
    
    
    
    
    
    
  

0.4


0.3


0.2

0.1

0.0

-0.1

-0.2

-0.3

-0.4
0 1 2 3 4 5



Fig. 1  


             
         
            
Bz 
           


  J  p z         


 
             

      
  
              

             
           


           

              
           
 

            
    

               

  n     n   
0.6

0.5

0.4

0.3

0.2

0.1

0.0

-0.1

-0.2

-0.3
2 4 6 8 10 12 14 16



Fig. 2              
z 


 
  
              
            
              
 
                 

    
               


4. CONCLUSIONS
           
         
 
            
 
              
           

  

7 1.5

1.0
6

0.5

5
0.0

4
-0.5

3 -1.0
0 2 4 6 8 10


2


1

0
0 2 4 6 8 10
 

Fig. 3        

             


Fig. 4  

ACKNOWLEDGEMENTS
           
 
            
 
           

    

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 


 
 98
 77 78 1396(E)
 Compton scattering 
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
 Chem. Phys. 41
 Chem. Phys. 59
 6 
 15