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
Z3.23.1
!"#$
%& ' ËÖ ( ) * +,,-. %/ 0%1 2 & 3 %& & 4 & & %& & & & ' 4& 25 & %& & & & 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
Data Loading...