A first principles based study of the effect of uniform and tetragonal strains on half-metallicity in FeCrAs Heusler alloy

2021 ◽  
Author(s):  
Aniket Singh ◽  
Mansher Singh ◽  
Mukhtiyar Singh
Keyword(s):  
First Principles ◽  
Heusler Alloy ◽  
Half Metallicity

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

scholarly journals Study of half metallicity, structural and mechanical properties in inverse Heusler alloy Mn2ZnSi(1−x)Gex and a superlattice

RSC Advances ◽  
2019 ◽  
Vol 9 (63) ◽  
pp. 36680-36689
Author(s):  
M. Ram ◽  
A. Saxena ◽  
Abeer E. Aly ◽  
A. Shankar
Keyword(s):  
Mechanical Properties ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Electronic And Magnetic Properties

The electronic and magnetic properties of Mn2ZnSi(1−x)Gex (x = 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) inverse Heusler alloys and Mn2ZnSi/Mn2ZnGe superlattice have been investigated using first-principles calculations.

Atom-Rich and Defect Effects on Electronic Structure and Magnetism in Co2MnGe/MgO Heterojunction

2013 ◽  
Vol 275-277 ◽  
pp. 1838-1842
Author(s):  
Feng Cai ◽  
Bo Wu ◽  
Yu Feng ◽  
Ying Chen ◽  
Hong Kuan Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spin Polarization ◽  
First Principles ◽  
Heusler Alloy ◽  
Tunnel Junctions ◽  
Magnetic Tunnel Junctions ◽  
Half Metallicity ◽  
Tunnel Magnetoresistance ◽  
Full Heusler

We investigated the atomic rich and defect effects on the half-metallicity of the full-Heusler alloy Co2MnGe from the first principles. Our results show that both Mn-rich and Co-rich could increase the tunnel magnetoresistance (TMR) of the Co2MnGe/MgO magnetic tunnel junctions (MTJs). As for defect, all of investigated Co, Mn and Ge defect show that the spin polarization at Efand the TMR in the MTJs with Co and Mn defect is significatively decreased except for Ge-defected MTJs.

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