Ab initio study of MgO based Magnetic

Tunnel Junction

Sourabh Jain

Outline
Introduction
Motivation
Literature review
Objectives
Results and discussion
Scope
Key References

Introduction
Spintronics is basically the art and science of utilizing the spin of electron(as

well as its charge) as per our requirement.

The birth of spintronics can be dated from 1988 when groups led by Albert
Fert and Peter Grunberg independently discovered the phenomenon of Giant
Magnetoresistance (GMR).
GMR is a change in the resistance of a
magnetic in inhomogeneous material when
the applied magnetic field brings the
magnetic moment of the material in to
alignment.
Basically GMR structure
consist of
the
alternative layer of
ferromagnetic material and non magnetic
material.

Basic principle of GMR

Imagine a current of electrons inside a ferromagnetic layer and their velocities

point in all different directions, but the average electron velocity points in the
direction of the current. If an electron is scattered, it will change direction, so
the effect of scattering is to reduce the current, or, equivalently, to increase the
material's electrical resistance.

Basic principle of GMR cont.

The other key advance was Gruenbergs discovery of interlayer exchange

coupling.
Gruenberg observed that with no applied magnetic field, the magnetic
fields in the two layers were opposite. And when Gruenberg applied an
external magnetic field, the magnetic fields in both layers lined up, so the
external field could control the relative directions of the internal magnetic
fields (see drawing).

TMR concept
Tunneling Magnetoresistance is geometrically similar to GMR. The

difference is that the non-magnetic metallic spacer layer is replaced by an

insulator layer.
This effect was explained by Julliere in which he proposed that the

tunneling current should be proportional to the density of electronic states

on the transmitting side of the barrier and the density of state on the
receiving side of the barrier. TMR Mathematically can be expressed
simply using Two current model

TMR concept cont.

Gp G(uu) + G(dd)
Gap G(ud) + G(du)

TMR concept cont.

Julliere's model is based on two assumptions. First, it is assumed that spin

of electrons is conserved in the tunneling process.

Second, it is assumed that the conductance

for a particular spin orientation is

proportional to the product of the effective
density of states of the two ferromagnetic
electrodes.
According to these two
assumptions, theTMR can be written as
follows:

MOTIVATION
Spin dependent tunneling and magnetization dependent spin in
ferromagnetic material creates a way of using of spin property of electron
which can be used for various application.
Todays technology uses semiconductor RAM
and relatively inexpensive. This use of electrical
has two serious drawbacks.

because it
carriers to

is fast, dense,
represent data

First, because these charges leak away, the data must be refreshed
several times a second by an electrical circuit. Thus, if the power goes off
before the data can be written back to the hard disk for permanent storage,
they will be lost.
Second, because ionizing radiation temporarily destroys a semiconductor
chips semiconducting properties, it can destroy data.

Literature Survey

Experimental work
A lot of work has been performed by using MgO barrier interface like

Fe/MgO, CoFe/MgO ,CoFeB/MgO etc.

Experimentally Fe/MgO/Fe layer of epitaxial grown and sputtered MTJ

shows the TMR up to 472%[8].

Generally CoFeB/MgO/CoFeB MTJ are prepared using sputtering deposition

at around 300K, followed by annealing. CoFeB electrodes look more stable in

crystalline form rather than amorphous.
Some another MTJ like CoFe/MgO/CoFe, Co/MgO/Co, CoFeb/MgO/CoFeb

and LI0-PtFe/MgO/Fe/LI0-FePt shows the TMR ratio of 300%, 230%, 355%

and 100% respectively .

Theoretical Work
First principle calculation shows the TMR ratio more than 1000% can be

achieved in perfectly ordered oriented single crystalline Fe/MgO/Fe trilayer MTJ.

Latest theoretical work was performed for CoFeB/MgO. This MTJ shows
peculiar characteristic with respect to temperature and can be use for high
temperature application.
Some of paper work shows dependency of TMR with change in
temperature and different number of MgO layer.
Tunneling Conductance using k-parallel transmission graph have been
shown by theoretical study in theoretical work which is more emphasized
to Fe/MgO MTJ.

Objectives

Our objective was to perform theoretical calculation over

Fe(001)/MgO(001)/Fe(001),
Co(001)/MgO(001)/Co(001)
and
CoFe(001)/MgO(001)/CoFe(001) MTJs to analyze their following
properties:

Relaxed bulk structure ( Optimization).

Mulliken population.

Electronic property such as

Band structure of electrode.
Transmission probability.
Voltage dependency on current, conductance and TMR.

Results
MTJ is designed as a two probe device in ATK-VNL simulation package.
This system consist of 5 atom thick MgO barrier having the rock salt
crystal structure (001) and eight additional atomic layer of bcc Fe, Co and
CoFe (four on each side of the MgO) in the bulk electrode.

Structural Analysis
The central cells of the three systems are shown in Figure.

Fe/Mg
O

Fe/MgO

Co/MgO

CoFe/MgO

Structural Analysis
The systems geometry were optimized such that the force acting on

individual atom was reduced to less than 0.05 eV/.

The lattice constant of optimized Fe/MgO structure was found 2.866.
The distance between Fe and O atom at electrode-barrier interface was

found 2.16.
This relaxed structure seems under the compression of 5% relative to initial

structure.

Structural Analysis

Structural characteristics of optimized Fe/MgO system is shown in

table below:
Table: Comparison of the structure of the Fe/MgO system with studies
reported in literature [18-20].
x1

x2

x3

This work (LSDA)

-2%

2.17

0.07

Butler et al. [19] (LSDA)

-2%

2.17

0.05

Waldron et al. [20] (LSDA)

2.24

Wortmann et al. [18] (GGA)

-6%

2.21

0.06

Tunneling Conductance
The zero-temperature, zero-bias tunneling conductance was calculated using

Eq. given below for both the Parallel (P) and Anti-Parallel (AP)
configurations of the three systems.

Zero bias TMR of 7200% , 6800% and 3600% were calculated at zero

temperature for Fe/MgO, CoFe/MgO and Co/MgO MTJs.

For the type of systems considered in this work a high k-point resolution

(101*101), used to sample the two-dimensional Brillouin zone perpendicular

to the transport direction .

Tunneling Conductance
Contributions of P and AP conductance is tabulated in table as given below.
Alignmen
t
PC
APC
Alignmen
t
PC
APC
Alignmen
t
PC
APC

G
233.6
8
1.62

G
103.5
6
0.77

G
175.2
5
2.44

Gtotal

TMR (in
%)

TMR
(exp.)

3.32
1.62

237
3.24

7200

472% [8]

Gtotal

TMR (in
%)

2.44
0.77

106
1.54

6800

TMR
(exp.)
300%
[19]

G-total

TMR (in
%)

3.75
2.44

179
4.88

3600

TMR
(exp.)
230%
[21]

Fe/MgO MTJ

CoFe/MgO MTJ

Co/MgO MTJ

Tunneling Conductance
We note that measured conductance value are significantly higher than the

experimental system.
This is generally attributed to the presence of defects in the barrier and/or

interfaces of experimental systems.

We also note that the conductance in the majority spin channel (GP) in the

P configuration of the Fe/MgO system is much larger than in the minorityspin channel (GP). The conductance in the two channels (GAP and GAP)
are identical in the AP configuration.
Difference in conductance of majority and minority spin channel can be

explain by spin dependent band structure of electrode as shown in Fig

below.

Band Structure
Maj.

Min.

Fe/MgO

Co/MgO

CoFe/MgO

Band Structure
Band structure calculations shows that tunneling in parallel configuration is

mainly due to the presence of 1 band in all three MTJs.

To calculate the amplitude of this 1 band, it is better to find the k||

transmission graph.
k|| transmission graph is the probabilistic tunneling conductance over two

dimensional brillouin zone.

k|| Transmission Probability

Transmission probability for parallel and anti-parallel configuration are

shown in figure below for all three systems:

Figure 1: Transmission spectra for the majority spin channel in P

configuration (a) and one of the spin channels in the AP configuration
(b) for Fe/MgO MTJ.

k|| Transmission Probability

Figure 2:Transmission spectra for the majority spin channel in P

configuration (a) and one of the spin channels in the AP configuration
(b) for Co/MgO MTJ.

Figure 3:Transmission spectra for the majority spin channel in P

configuration (a) and one of the spin channels in the AP configuration
(b) for CoFe/MgO MTJ.

k|| Transmission Probability

In Fig. 1, 2 and 3 we observed that the k -resolved transmission spectra are

same for the majority spin channel in the P configuration of the three MTJs
with different scale.
In the P configuration the transmission spectra are dominated by broad

peaks in the center of the two-dimensional Brillouin zone (k = 0). This

peaks are results in 1 band in P configurations majority carrier.
In the AP configuration they are dominated by peaks centered along the

lines where | kx |=|ky| in the Fe/MgO and Co/MgO systems and along the
lines where kx= 0 and ky=0 in the CoFe/MgO system.
The tunneling conductance is proportional to the average transmission

across the two-dimensional Brillouin zone, and the height and width of the
transmission peaks therefore determine its value.

I-V Characteristics
The current/voltage characteristics of the three MTJs were

calculated using Eq. given below

The currents were calculated at zero temperature by

sampling the two-dimensional Brillouin zone using a 2121

grid of k-points.
The suitable parameter for mesh cut off energy is chosen as

150Ry for this calculation as suggested by previous work

done [20].

I-V Characteristics
I-V characteristic for all three MTJs are shown

below
Fe/MgO(P)

CoFe/MgO(P)

I-V Characteristics
In the P configuration (IP) the total current was dominated by the majority-

spin channel (IP) and increases linearly with increasing bias voltage in the
Fe/MgO and Co/MgO systems.
In the CoFe/MgO system the total current (IP ) increases sub linearly, i.e.

with decreasing differential conductance, above V 0.3V. This property

makes it very useful for application and designing purpose.
In the AP configuration the total current (IAP) increases with

the voltage in the Fe/MgO, CoFe/MgO and Co/MgO systems.

Voltage dependency
Plot for dependency of Resistance with applied bias voltage for Fe/MgO MTJ

is shown below:

This figure shows the resistance in P configuration is independent of applied

bias and approximately constant throughout the voltage range. While in AP

configuration Resistance decreases with increasing in bias voltage. This
phenomenon leads in decrease of TMR with increase in bias voltage.

Voltage dependency
Next we have calculated plot for TMR vs Voltage for Fe/MgO as shown

below. This figure shows decrement in TMR on increasing bias voltage.

Figure : Plot for TMR vs. Voltage.

SCOPE IN FUTURE
Today all the electronics devices work on semiconductor material. Invention of

MTJ spur us to replacement of all the semiconductor devices with MTJ.

TMR can be used wherever there is a need for an electrical response to a

magnetic field.
Another possible direction for future spintronic research is the use of low Z

and high conductivity materials such as carbon nano tubes and graphene for
conducting spin-polarized current.
Recently this structure is trying to form MRAM, Hard disc etc for better

performance.
TMR varies with change in outer atmosphere atoms which is surrounding to

MTJs hence it can be used as Gas sensor.

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Key References

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