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Effect of Deformation on the Electronic Structure, Magnetism and Half-Metallicity of Co2MnSi: A First-Principles Study

Author: GaoDongMing
Tutor: JinYingJiu
School: Yanbian University
Course: Optics
Keywords: Co2MnSi First Principle Semi- metallic Deformation
CLC: O482.5
Type: Master's thesis
Year: 2010
Downloads: 97
Quote: 0
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Abstract


Semi- metallic materials in the two different spin can take a metal and a semiconductor , respectively, the nature of the spin injection can solve the problem of impedance mismatch , thus attracting a lot of attention from researchers . Now semi-metallic material is considered spintronics devices ideal material for spin injection source of this article based on density functional theory full-potential linearized augmented plane wave method , combined with the generalized gradient approximation to study along the [ 001 ] , [ 110 ] and [ 111 ] the direction of deformation on a semi- metallic Heusler alloys Co2MnSi electronic structure of magnetic and semi- metallic characteristics of the study results show that : (1) Co2MnSi optimal lattice constant of 10.630 au (5.625 A), close to the experimental value ( 5.645A), cell total magnetic moment of 5μB, meet the Slater-Pauling rule. ( 2 ) along the [ 001 ] direction of the deformation , Co2MnSi form variable is 0.91 lt; h/h0 lt; 1.08 range, the system remained half metal properties, and the total magnetic moment primitive cell remained at 5μB; if more than half of this range metallic disappear , the total magnetic moment is reduced. ( 3 ) along the [ 110 ] direction of the deformation and along [ 111 ] direction of the deformation , Co2MnSi form variables respectively, 0.940 lt; h/h0 lt; 1.063 and 0.965 lt; h/h0 lt; 1.052 range, still maintain the original semi- metallic properties , the total magnetic moment does not change, while the spin-down time can bring the energy gap decreases . (4) Co2MnSi cell under the three total deformation energy with minimal variation h/h0 is along the [ 001 ] direction, the deformation of the elastic modulus of the corresponding minimum , indicating that in this direction prone deformation .

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CLC: > Mathematical sciences and chemical > Physics > Solid State Physics > Solid nature of the > Magnetic properties
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