DFT Project work

on
The Study of DOS of Heusler Half-Metals

By
Uppalaiah Erugu

Instructor
Prof. W.Bill Butler

Department of Physics & Astronomy

University of Alabama

I. Introduction:
The ferromagnetic materials with high mobility and fully spin-polarization conduction electrons are desirable for future
Spintronic devices, e.g. Spin value. Half-metallic ferromagnets have attracted much attention because of their complete spinpolarization at the Fermi level and applications to Spintronics. Moreover, Half-metals have great potential for spin electronics as
they can be used as sources and analysts of full spin polarized electrons in device structures. Among the half-metals, the ternary
Full Heusler alloys have drawn lot of attention since these alloys possess the half-metallic property with a large magnetic
moment and a high Curie temperature.

Half-metals and Heusler Half-metals:

Half-metals are generally ferromagnets with only one type of conduction electron either by spin up or spin down. There are
two types of Heusler Half-metals based on their structure. The Half Heusler half metals possess C1b structure whereas the Full
Heusler half metals have L21 structure .Examples of Full Heusler half metals are Co2MnSi, Co2MnGa, Co2FeAl, Co2FeGa and
Co2ZrSi. And CoMnSb, NiMnSb are the Half Heusler Half-metals.

II.

DFT Calculations of Heusler half metals:

To study the DOS of the Heusler half metals, firstly the equilibrium lattice constant has been obtained by minimizing the total
energy w.r.t the lattice constant. The generalized gradient approximation (GGA) has been used for exchange-correlation. After
that we have studied and plotted the DOS of Heusler half metals using Non-relativistic GGA at equilibrium lattice constant.
Finally, the plots of DOS of Heusler half metals have been plotted separately using Scalar relativistic GGA and Full relativistic
GGA with same equilibrium lattice constant. We have seen (almost) same magnetic moment, no. of spin up and spin down
electrons in Non-relativistic GGA, Scalar relativistic GGA and Full relativistic GGA.

(i) DFT Calculations of Full Heusler half metals:

Generally Full Heusler half metals have composition X2YZ in which X and Y atoms are transition metals and Z is one of the
group III, IV and V elements. The space group number for this composition is 225. The X atoms (Co) sit on 8c (1/4, 1/4, 1/4)
sites, Y atoms (Mn, Fe, etc.) and Z atoms (Si, Ga, Sn, etc) are placed on 4a (0, 0, 0) and 4b (1/2, 1/2, 1/2) Wyckoff positions. In
X2YZ composition the X atom has four Y and four Z atoms as nearest neighbors and Y and Z have 8 nearest neighbor X atoms
respectively.

1.

Co2MnSi:
The equilibrium lattice constant (a) = 5.654. The magnetic moment, spin up and spin down electrons are
Magnetic moment
5.00B
No. of Spin up electrons
No. of Spin down electrons

48.999
44.000

We have got (almost) same magnetic moment, spin up and spin down electrons in plotting DOS of Co2MnSi using
Non-relative GGA, Scalar relativistic GGA and Full relativistic GGA. The magnetic moment is an integer and the DOS
of minority band are zero at Fermi energy level. The lattice structure of Co2MnSi is shown in the figure.

The DOS of Co2MnSi at equilibrium lattice constant:

2.

Co2FeGa:
The magnetic moment, spin up, spin down electrons and the DOS at equilibrium lattice constant (a) = 5.757 are given
below
Magnetic moment
5.00B
No. of Spin up electrons
No. of Spin down electrons

58.000
52.999

3.

Co2ZrSi:
The equilibrium lattice constant (a) = 6.021. The magnetic moment, spin up and spin down electrons are
Magnetic moment
2.00B
No. of Spin up electrons
No. of Spin down electrons

54.999
52.999

The DOS of Co2ZrSi at equilibrium lattice constant:

4.

Co2FeAl:
The equilibrium lattice constant (a) = 5.730. The magnetic moment, spin up and spin down electrons are
Magnetic moment
4.992B
No. of Spin up electrons
No. of Spin down electrons

48.996
44.003

The DOS of Co2FeAl at equilibrium lattice constant:

(ii) DFT Calculations of Half Heusler half metals:

Half Heusler half metals have XYZ chemical composition. The space group (F43m) number is 216. Like the Full Heusler alloys,
in these alloys X and Y atoms are transition metals and Z is one of the group III, IV and V elements. The X atoms (Co, Ni, Cu)
sit on 8c (1/4, 1/4, 1/4) sites, Y atoms (Mn) and Z atoms (Sb) are placed on 4b (1/2, 1/2, 1/2) and 4a (0, 0, 0) Wyckoff positions.
The DOS of Half Heusler Half-metals are studied separately using Non-relativistic GGA, Scalar relativistic GGA and Full
relativistic GGA.

1.

CoMnSb:
The equilibrium lattice constant (a) = 5.881. The magnetic moment, spin up and spin down electrons are
Magnetic moment
3.000B
No. of Spin up electrons
No. of Spin down electrons

52.999
49.999

The DOS of CoMnSb at equilibrium lattice constant:

NiMnSb:
The equilibrium lattice constant (a) = 5.966. The magnetic moment, spin up and spin down electrons are
Magnetic moment
3.999B
No. of Spin up electrons
No. of Spin down electrons

53.999
49.999

The DOS of NiMnSb at equilibrium lattice constant:

IV. Results and Discussions:

The half-metallic behavior of both Full and Half Heusler half metals has been studied thoroughly. All the Heusler X2YZ alloys
and XYZ alloys have an integer value of magnetic moment at equilibrium lattice constant. So these alloys satisfy the SlaterPauling rule. From DFT calculations of DOS we have found that the DOS of the minority band is almost zero at Fermi energy
level EF whereas the majority band has a small peak near to this energy. The Equilibrium lattice constant for Heusler alloys has
been calculated by finding minimum total energy with respect to the lattice constant. The magnetic moment and equilibrium
lattice constant are given in the table below.
Heusler Half-metal

Equilibrium
lattice
constant()

Magnetic moment
(B)

Co2MnSi

5.654

5.000

Co2FeGa

5.757

5.001

Co2FeAl

5.730

4.992

Co2ZrSi

6.021

1.999

CoMnSb

5.881

3.000

NiMnSb

5.966

3.999