The Properties of a Na-Doped Twist Boundary in SrTiO 3 from First Principles

  • PDF / 162,760 Bytes
  • 6 Pages / 595 x 842 pts (A4) Page_size
  • 51 Downloads / 173 Views

DOWNLOAD

REPORT


Z3.23.1

                  

                              !"#$      



%&    ' ËÖ    ( ) * +,,-.     %/       0%1   2      & 3 %&      &            4 &       &     %&                &   & & '   4&  2 5 &  %&        &      &  &  5 &        &  

      && ' ËÖ        4   &       

  

         6%/7                          6897+-. %&       &   4    &    &      &         &      &           + . % & & : $ &      &   & &         &  &      &    &&   % $    

   &       $ &   $              %  &  &       89           &   &   :     &             & 3 &            2

     %/  &  &  +!2;. . %&   G          5& 2 5  + ,. &    5      :     ?,, F %&               D / ? %/ 6,,-7  && &

+ -,.2   2      %&          &   &   +,,-.  !D;EÓ   &    3   &        

    &     & '  %&  5 ' ËÖ         

         &&    ! / ! %/ 6,,-7  %&            &      4 $ &  & 

   & H4 >,Ó

" $     4.5 Na / Sr 4

Formation energy / eV

3.5 3

 % (' %&     

Na / Sr3Ti2O7

& &    ' ËÖ    &  5      / &2     6 7 %& : '    5  

  

2.5 2

Na O / Sr Ti O 2

3

2

7

1.5 1 0.5 0

O rich −7

−6

Na2O / SrO2 −5

−4

−3

−2

−1

0

µ(O) / eV

0.5 Na / Sr

Formation energy / eV

0

−0.5

 % )' %&    

 &   ' ËÖ     &         / &    6 7 %&

: '    5 2     

Na / Sr Ti O 3 2 7

−1

−1.5 Na O / Sr Ti O 2 3 2 7 −2 Na2O / SrO2

O rich −2.5 −7

−6

−5

−4 −3 µ(O) / eV

−2

−1

0

%&      & &    ' ËÖ   &  5      

    4 &    6 7