TMR analysis using Non-Equilibrium Green’s

function

By
Gokaran Shukla
History of Spin based Devices

Shinji Yuasa , Stuart Parkin

Shinji Yuasa
Working principle of TMR based MTJ
●
TMR stand for tunnelling magneto-resistance (TMR)
●
Amorphous barrier
●
Crystalline barrier

Butler et.al , Nature Material, Vol 3, p-845 (2004)

Tunnelling with transverse-curvature effect
Symmetry classification of the Bloch state
Symmetry effect in tunnelling across crystalline
barrier?

Butler et.al. Nature Material, Vol. 3, P 845, 2004

Why we need the alternative of Fe/MgO/Fe MTJ?

●
Formation of Fe/MgO/Fe junction require 12 stack of different materials
●
Various expensive lithographic process
●
We need alternative insulator which can be grown easily on fcc (111) face and perform similar as MgO.

Yuasa et.al. Nature Material vol. 3, p 868, 2004

Why we need the alternatives of Fe/MgO/Fe MTJ?

Alina M. Diac et.al. Nature Physics 4, 803 - 809 (2008)

Non-equilibrium Green's Function Transport
 Non-equilibrium Green's Function Transport
●
Infinite non-periodic system. Can not use Bloch
theorem to handle this problem.
●
Green's function method is the one of the approaches
to handle this problem.
●
Divide entire region into left, scattering, and right
region.
●
Device region act as a scattering centre for Bloch
wave-function.
●
Scattering effect die out in both left and right side of
device within certain unit cell
●
Wave-function is unperturbed in left electrode and
right electrode. So, isolated Green's function
for left and right electrode can be written.
●
Define electronic coupling between left electrode and
scattering region. Similarly, define electronic coupling
between right electrode and scattering region
●
Wrap up left and right electrodes effect on device part
into self energy ∑L and ∑R
 Non-equilibrium Green's Function Transport

●
Define effective device Green's function
using left and right electrodes self energy.
●
Discretize Schrödinger equation and calculate
total wave-function in left electrode, device
region and right electrode.
●
Write total current that flow from left
electrode into device region using full
discretize wave-function.
●
Define transmission using left electrode
coupling, advanced Green's function of device
, right electrode electronic coupling and
retard Green's function of device.

●
Then final total current equation look like
Landuer-Buttiker current equation .
Junction formation and transport set-up
Junction formation and transport set-up

2 unit-cell Device region 2 unit-cell

Left lead Scattering region Right lead

●
Junction should be commensurable at interface (lattice
parameter should be matched from both side)
●
Suitable atom from device region should face the lead
atom.( e.g Fe-O in Fe/MgO/Fe junction)
●
Suitable atom will be decide by Gibbs formation
energy rule. (FeO/Fe2O3 has higher formation energy
than any binary compound form by Fe-Mg)
Junction formation and transport set-up

2 unit-cell Device region 2 unit-cell

Left lead Scattering region Right lead

●
Define Left and Right leads Green's function (also known as Surface
Green's function)
Junction formation and transport set-up

2 unit-cell Device region 2 unit-cell

Left lead Scattering region Right lead

●
Define Left lead and Device region, right lead and device region
coupling Green's functions
Junction formation and transport set-up

2 unit-cell Device region 2 unit-cell

Left lead Scattering region Right lead

●
Define self energy of the left and the right leads.
Junction formation and transport set-up

2 unit-cell Device region 2 unit-cell

Left lead Scattering region Right lead

●
Define effective device region Green's function .
Junction formation and transport set-up

2 unit-cell Device region 2 unit-cell

Left lead Scattering region Right lead

●
Define relation between Self-energy, Σ, and electronic
coupling matrix, Г
Junction formation and transport set-up

2 unit-cell Device region 2 unit-cell

Left lead Scattering region Right lead

●
Define Transmission matrix in term of coupling matrix and
effective device Green's function
 Junction formation and transport set-up

2 unit-cell Device region 2 unit-cell

Left lead Scattering region Right lead

●
Define total net current from left electrode into device
region

Final current equation is same as Landuer- Buttiker current equation

Fe/HfO2/Fe Based MTJ
 Fe/HfO2/Fe Based MTJ

Fe/HfO2/Fe
● Crystal structure: Bcc-Fe, cubic-HfO2
● Fe/HfO2 interfaces are commensurable.
● 11% tensile strain in HfO2. LDA band-gap of HfO2 with different lattice parameter suggest that HfO2
still maintain its bulk electronic properties.
● At interface, Fe atom facing Oxygen atom from HfO2. This is decided after considering Gibbs
formation energy of FeO/Fe2O3 versus binary compound formed between Fe and Hf.
2D kx-ky Bloch wave-function amplitude decay plot
and complex band analysis of HfO2

●
Value in color contour plot varies linearly from 1.33 (green) to 2.74 Å-1 (red).
●
HfO2 support transmission mainly at Γ point. At Γ point HfO2 filter Δ1 symmetry of
Bloch state.
 Band structure of bcc-Fe

● Bcc-Fe supply spin-up Δ1, both

spin-up and spin-down, Δ5 ,
symmetry of Bloch state at Γ point
along the transport direction [100].
● HfO2 filter Δ1 symmetry of Bloch
state at the Γ point.
●
Since bcc-Fe able to supply the
require Δ1 symmetry of Bloch state
at the transport supporting Γ point
in HfO2, therefore, we expect
higher TMR in Fe/HfO2/Fe based
MTJ.
Transmission analysis of Fe/HfO2/Fe based MTJ

●
Zero-biasTMR
analysis of
Fe/HFO2/Fe junction
suggest that junction
has around
~3500%TMR around
Fermi-level.
Conclusion for Fe/HfO2/Fe based MTJ
● 2D kx-ky amplitude of Bloch wave function decay
plot suggest that HfO2 support transmission mainly
at Γ point in 2D Brillouin zones.
● Complex band analysis suggest that HfO 2 filter Δ1
symmetry of Bloch state at Γ point.
● Bcc-Fe supply Δ1 symmetry of Bloch state at Γ
point along the transport direction [100].
● We found TMR around ~3500% in Fe/HfO2/Fe
based MTJ around Zero-Bias Fermi-level.
Thank you for your kind attention !
Non-equilibrium Green's function transport
Non-equilibrium Green's function transport
Non-equilibrium Green's function transport
Non-equilibrium Green's function transport
Non-equilibrium Green's function transport

Steady state, stationary

Non-equilibrium Green's function transport
Non-equilibrium Green's function transport