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The electronic band structure calculations of Heusler alloys using FPLO code.

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The Study of DOS of Heusler Half-Metals

By

Uppalaiah Erugu

Instructor

Prof. W.Bill Butler

**Department of Physics & Astronomy
**

University of Alabama

.g. Scalar relativistic GGA and Full relativistic GGA. etc) are placed on 4a (0.00µB No. The magnetic moment is an integer and the DOS of minority band are zero at Fermi energy level. Co2MnSi: The equilibrium lattice constant (a) = 5. And CoMnSb. spin up and spin down electrons in plotting DOS of Co2MnSi using Non-relative GGA. The magnetic moment. of Spin up electrons No. The lattice structure of Co2MnSi is shown in the figure. Scalar relativistic GGA and Full relativistic GGA. e.000 We have got (almost) same magnetic moment. 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. Ga. 0. 1/4.999 44. 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. of Spin down electrons 48. The X atoms (Co) sit on 8c (1/4. 1/2. firstly the equilibrium lattice constant has been obtained by minimizing the total energy w. The space group number for this composition is 225.r. NiMnSb are the Half Heusler Half-metals. Co2MnGa. Introduction: The ferromagnetic materials with high mobility and fully spin-polarization conduction electrons are desirable for future Spintronic devices. Sn. Y atoms (Mn.654Å. II. Moreover.) and Z atoms (Si. 1/2) Wyckoff positions. etc. 1. Spin value. Fe. The Half Heusler half metals possess C1b structure whereas the Full Heusler half metals have L21 structure . no. Among the half-metals. of spin up and spin down electrons in Non-relativistic GGA.I. 0) and 4b (1/2. 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↓. 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. DFT Calculations of Heusler half metals: To study the DOS of the Heusler half metals. Co2FeGa and Co2ZrSi.Examples of Full Heusler half metals are Co2MnSi. spin up and spin down electrons are Magnetic moment 5. (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. The generalized gradient approximation (GGA) has been used for exchange-correlation. There are two types of Heusler Half-metals based on their structure.t the lattice constant. After that we have studied and plotted the DOS of Heusler half metals using Non-relativistic GGA at equilibrium lattice constant. IV and V elements. Finally. 1/4) sites. Co2FeAl. We have seen (almost) same magnetic moment. 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. Half-metallic ferromagnets have attracted much attention because of their complete spinpolarization at the Fermi level and applications to Spintronics.

spin down electrons and the DOS at equilibrium lattice constant (a) = 5. of Spin up electrons No. Co2FeGa: The magnetic moment.00µB No.999 .757Å are given below Magnetic moment 5. spin up. of Spin down electrons 58.The DOS of Co2MnSi at equilibrium lattice constant: 2.000 52.

00µB No.999 52.3. spin up and spin down electrons are Magnetic moment 2. Co2ZrSi: The equilibrium lattice constant (a) = 6.021Å. of Spin up electrons No.999 The DOS of Co2ZrSi at equilibrium lattice constant: . of Spin down electrons 54. The magnetic moment.

The space group (F43m) number is 216. 0. Co2FeAl: The equilibrium lattice constant (a) = 5.4.000µB No. spin up and spin down electrons are Magnetic moment 4. IV and V elements. The magnetic moment. of Spin down electrons 52. 1/2) and 4a (0. spin up and spin down electrons are Magnetic moment 3. 0) Wyckoff positions. Y atoms (Mn) and Z atoms (Sb) are placed on 4b (1/2. 1. 1/2.003 The DOS of Co2FeAl at equilibrium lattice constant: (ii) DFT Calculations of Half Heusler half metals: Half Heusler half metals have XYZ chemical composition.992µB No.730Å. 1/4) sites. 1/4. Cu) sit on 8c (1/4. Like the Full Heusler alloys. Ni.996 44. The magnetic moment. of Spin up electrons No.881Å. CoMnSb: The equilibrium lattice constant (a) = 5.999 . The DOS of Half Heusler Half-metals are studied separately using Non-relativistic GGA. of Spin down electrons 48.999 49. Scalar relativistic GGA and Full relativistic GGA. of Spin up electrons No. in these alloys X and Y atoms are transition metals and Z is one of the group III. The X atoms (Co.

999µB No.999 49. of Spin down electrons 53.999 The DOS of NiMnSb at equilibrium lattice constant: . of Spin up electrons No.966Å.The DOS of CoMnSb at equilibrium lattice constant: 2 NiMnSb: The equilibrium lattice constant (a) = 5. The magnetic moment. spin up and spin down electrons are Magnetic moment 3.

IV. So these alloys satisfy the SlaterPauling rule. Heusler Half-metal Equilibrium lattice constant(Å) Magnetic moment (µB) Co2MnSi 5. 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.000 Co2FeGa 5.654 5.999 . The Equilibrium lattice constant for Heusler alloys has been calculated by finding minimum total energy with respect to the lattice constant.021 1.730 4.881 3.000 NiMnSb 5.992 Co2ZrSi 6.757 5. Results and Discussions: The half-metallic behavior of both Full and Half Heusler half metals has been studied thoroughly.966 3. All the Heusler X2YZ alloys and XYZ alloys have an integer value of magnetic moment at equilibrium lattice constant. The magnetic moment and equilibrium lattice constant are given in the table below.001 Co2FeAl 5.999 CoMnSb 5.

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