Magnetism (FM, AFM, FSM) : Karlheinz Schwarz
Magnetism (FM, AFM, FSM) : Karlheinz Schwarz
Magnetism (FM, AFM, FSM) : Karlheinz Schwarz
Karlheinz Schwarz
Institute of Materials Chemistry
TU Wien
Localized vs. itinerant systems
Ferrimagnetic cases
the moments at different atoms are antiparallel but of
different magnitude
M>0
Non-collinear magnetism (NCM)
the magnetic moments are not ligned up parallel.
Itinerant electron magnetism
Experimental facts:
Curie
temperature
Stoner theory of itinerant electron magnetism
Stoner, 1936
Stoner model for itinerant electrons
In a
Exchange splitting
non magnetic (NM) case
N↑ = N↓ (spin-up and spin-down)
Stoner
criterion
Stoner model for itinerant electrons
1
Stoner criterion IFe
I . N(EF) > 1
(b) Ni
1
N(EF) DOS at EF (of NM case)
INi
I Stoner parameter
~ independent of structure
Exchange splitting
EF at high DOS
DFT ground state of iron
LSDA
NM
fcc
in contrast to
experiment
GGA
LSDA FM
GGA
bcc
GGA
Correct lattice
constant
Experiment
FM
LSDA bcc
Iron and its alloys
Itinerant or localized?
Magnetization density in FeCo
Magnetization density
difference between
Majoity spin
Minority spin
slightly negative
Friedel sum
Phase
shifts
Covalent magnetism in FeCo
Wigner delay time
For spin up
Fe and Co equivalent
antibonding
Co Fe
Co
bonding
No charge transfer
between Fe and Co
Magnetism and crystal structure
EF
spin-down spin-down
There is a symmetry
it is enough to do the spin-up Cr1 = Cr2
calculation
spin-down can be copied Cr2 = Cr1
Zeolite, sodalite
Al-silicate
corner shared
SiO4 tetrahedra
AlO4 tetrahedra
cage
Al / Si ratio 1 Si
alternating
ordered (cubic) Al
3 e- per cage
SES Sodium electro sodalite
Si-Al zeolite (sodalite)
color center
Formed by corner-shared SiO4
and AlO4 tetrahedra e-
Charge compensated by
doping with
4 Na+
one e- (color center)
antiferromagnetic (AFM) order
of e-
Spin density -
e.g. Fe-Ni
Ch.E.Guillaume (1897)
Magnetostriction and Invar behaviour
What is magnetostriction?
fcc Fe
50% Fe
low spin high spin
m=0.5 μB AF m=2.8 μB FM
a = 3.57 Å a = 3.64 Å
75% Fe
small moment
small volume
γ1 AF
kT 100% Fe
high moment
γ FM
large volume 2
60 70 80
volume (Bohr)3
to ferromagnetic Ni 100%
50%
0%
Finite temperature
Energy surface at T=0 (DFT) T
as a function of volume and
moment 439 K
using fixed spin moment (FSM)
TC
calculations
Finite temperature 300 K
Spin and volume fluctuations
Ginzburg-Landau model
200 K
100 K
0K
FSM calculations
difficult case:
Fe3Ni
H afterwards
FSM key references
K.Schwarz, P.Mohn
J.Phys.F 14, L129 (1984)
half-metallic systems
e.g. CrO2
“What happens if
I bring two ferromagnets close
–I mean really close–
together?”
N S
S N
?
Peter Grünberg
Giant magnetoresistance (GMR)
Ferromagnet
Metal
Ferromagnet
Electrical
resistance:
RP <(>) RAP
The electrical resistance depends on
the relative magnetic alignment of the ferromagnetic layers
Scientific background
CrO2 half-metallic ferromagnet
spin-up spin-down
metallic gap
gap
metallic
spin-up spin-down
metallic gap
CrO2 spin-down (TiO2) spin-up (RuO2)
Magnetic structure of uranium dioxide UO2
R.Laskowski
G.K.H.Madsen
P.Blaha
K.Schwarz
topics
non-collinear magnetism
spin-orbit coupling U
LDA+U (correlation of U-5f
electrons)
Structure relaxations
6p -1.46 -2.10
6s -3.40
5d -7.48 -6.89
delocalized
5p -18.05 -14.06
5s -22.57
4f -27.58 -26.77
core-like
...
1s -8513.38
non-collinear magnetism in UO2
U O
Magnetism with WIEN2k
Spin polarized calculations
Run spin-polarized, FSM or AFM calculations
Various magnetism cases
Thank you for your attention