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INTERATOMIC SPIN-ORBIT

COUPLING: A MECHANISM FOR


SPIN-SPIRAL-CAUSED
FERROELECTRICITY

T. A. Kaplan and S. D. Mahanti


Michigan State University

APS March, 2007


Introduction
We had considered a simple model that gave the
effect. The model involves inter-atomic spin-orbit
coupling, and considers just direct hopping
between magnetic atoms a and b. O indicates the
mid-point.
a O b

An initial crude estimate suggested realism,


perhaps.
Very recently: discovered an additional, physically
real contribution that appreciably reduces the size;
now probably too small.

But precise model physically correct; still gives


qualitative insight; further, interatomic s.o. coupling
might be important in superexchange. For our
simplified model we show:
For O a crystal center of inversion, and the direction
of the spiral wave vector along the line including a
r
and b, the ferroelectric polarization,
r r
P eab ( sa sb ),
in agreement with Katsura, Nagaosa, Balatzky (KNB).
This unchanged for a Cr-Cr CoCr O4
pair2in , where O
not a ctr. ofr inv., but there are mirror planes through
O. However, P direction of does not satisfy this in
r
P
general.
does not change sign when one of a n.n. pair of
magnetic ions changes CoCr 2 O 4 <1/2-filled to >1/2-filled
from
shell. (Interest via Co-Cr vs Cr-Cr pairs in .)
The Model
3+
Start with pair of atoms, Cr
e.g. hydrogens, or
3 t 2g (3d) in
ions. For Crs, each ion: orbitals. The
atoms have different spin directions.
y

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

From Menyuk review, 1970


THE CALCULATION
r r
Vso c0V p s
Spin orbit coupling:
Interatomic matrix elements:

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

For spiral, contribution to dipole moment d from


spin z-component same for each bond,
ferroelectricity (similar to KNB).
So only the z-component of m enters:
m ' c0 f | xV y yV x | f '
We considered V having the same symmetry
as that of a n.n. pair of Crs in the spinel,
namely, V(x,y,z)=V(-x,y, z)=V(x,-y, z). Origin
at O (O not a center of inversion). This
symmetry leads to the vanishing of certain of
these quantities. E.g. for the H-H model, one
set
g of
such
p | quantities
V V is | s , x, y , z.
a x y y x b


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 .)

Case II, 3 electrons


r a b on rb: 1 1
n( r ) M ( r )
Jp d Jp d
2 2

Intra-atomic exchange J < , 1-electron energy


difference; required for stability of model ground
state. Then sign of d same in cases I and II.
n 0
Argument shows how for filled shell.

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