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O x
a b
z
, , ( ,
Spin states a b quantized along z):
i a
a cos( a / 2) sin( a / 2)e
i a
, and a b
a sin( a / 2) cos( a / 2)e
Cobalt
Co Cr2chromite
O4
r
p | Vso | tb b ic0 ( p | V | tb ) ( a | s | b )
a a a
t s
a b a b
Cr-Cr H-H
The wave function to 1st orderV(in
so ) gives the
electron
r r density to 1 st order
n ( r ) n0 ( r )
in fin
r r r r
2 f ( r ) f ' ( r ) m ' Im ( | ' ' | s | ) / '
'
bond charge
r
m ' c0 f | V | f '
y
g y for +- = x and
This vanishes s zp(by
y y-integral),
leavingonly ; , overlap
bond charge ferroelectric polarization in y
direction.
This direction given by
r r r r
P eab ( sa sb )
found by KNB who assumed O is a center of inversion.
We find conclusion unchanged for O not a coi., but
with symmetry of 2Cr-Cr
CoCr O 4 pair in .
3
Cr
Same conclusion for pair of ions.
r
V ( x, y , z )
However, for general , r Pr of
direction
S a Sb
not that of above. (It will also have a component
along ).
r
Sign change of P under
< - > -filled shell?
Imagine one atom having d-levels in a crystal
field such that there are just two low-lying d1 and d 2
orbitals . Case I: 1 electron at
b; Case II: 3 electrons at b; 1 electron at a in
both cases. Putp
' Im( a | b ' b ' | sz | a )
p down
up d2
Can show that
d2 d1
s
d1
a b
1-electron energy-level
scheme
Contribution to the charge density from electron
hopping from a to b:
Case I, 1 electron on b:
r a b r 1 1
n(r ) M ( r )
Jp d Jp d
1 1
(Sign difference from .)