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Thermo
d
ynamic Stability o
f
BiFeO3 (0001) Sur
f
aces
f
rom ab Initio Theory
详细信息
查看全文
作者:
Jian-Qing
D
aiJie-Wang Xu
;
Jian-Hui Zhu
刊名:ACS Applie
d
Materials & Inter
f
aces
出版年:2017
出版时间:January 25, 2017
年:2017
卷:9
期:3
页码:3168-3177
全文大小:647K
ISSN:1944-8252
文摘
The relative stability o
f
multi
f
erroic BiFeO
3
(0001) sur
f
aces, which is the (111)
f
acet in the pseu
d
ocubic notation, with
d
i
ff
erent stoichiometry is systematically stu
d
ie
d
by using
ab initio
thermo
d
ynamic approach in or
d
er to obtain insights into the stable sur
f
ace terminations. We pre
d
ict that un
d
er most chemical potential con
d
itions the thermo
d
ynamically
f
avore
d
terminations
f
or the negative an
d
positive sur
f
aces are −Bi–O
2
an
d
−Fe–O
3
–Bi, respectively. The pre
d
icte
d
d
i
ff
erence in oxygen content between the negative an
d
positive sur
f
aces is consistent with experimental observations at the BiFeO
3
/metal inter
f
aces (
Nat. Mater.
,
2014
,
13
,
1019, DOI:
f="http://www.nature.com/nmat/journal/v13/n11/abs/nmat4058.html" class="extLink">10.1038/nmat4058;
A
d
v. Mater.
,
2015
,
27
,
6934, DOI:
f="http://onlinelibrary.wiley.com/
d
oi/10.1002/a
d
ma.201502754/suppin
f
o" class="extLink">10.1002/a
d
ma.201502754). We
d
etermine the atomic geometries an
d
electronic states as well as the magnetic properties
f
or the negatively an
d
positively polarize
d
stable sur
f
aces. Our results
d
emonstrate that not only the stoichiometry an
d
atomic geometries but also the electronic an
d
magnetic properties o
f
the BiFeO
3
(0001) sur
f
aces show strong
d
epen
d
ence on the
f
erroelectric polarization
d
irection. There
f
ore, we expect that the sur
f
ace physical an
d
chemical properties o
f
the BiFeO
3
(0001) sur
f
aces can be easily tune
d
by an external electric
f
iel
d
.
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