Effect of site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy Mn2YAl

The site preference, electronic structure and magnetic properties of Mn 2 RhAl have been studied by first-principles calculations. Both the Cu 2 MnAl -structure and the Hg 2 CuTi -type have been tested. For the compound Mn 2 RhAl , the Hg 2 CuTi structure is the more stable one with a lattice parameter of 5.80 Å. The Mn 2 RhAl alloy is predicted to be a half-metal with 100% spin polarization of the conduction electrons at the Fermi level (EF). The calculated total magnetic moment is 2.00 μB per unit cell, which is in line with the Slater–Pauling curve of Mt = Zt-24. The Mn (A) and Mn (B) atom-projected spin moments are -1.54 μB and 3.16 μB, respectively. The resulting moment is mainly determined by the antiparallel aligned Mn (A) and Mn (B) spin moment. Whereas, the small spin magnetic moment of Rh is small and only 0.38 μB and the Al atom is almost nonmagnetic. Such an alloy may be a promising material for future spintronics devices.

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Electronic structure, magnetism and robust half-metallicity of new quaternary Heusler alloy FeCrMnSb

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.05.111 ◽

2013 ◽

Vol 580 ◽

pp. 201-204 ◽

Cited By ~ 51

Author(s):

Mukhtiyar Singh ◽

Hardev S. Saini ◽

Jyoti Thakur ◽

Ali H. Reshak ◽

Manish K. Kashyap

Keyword(s):

Electronic Structure ◽

Heusler Alloy ◽

Half Metallicity

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Electronic Structure and Spin-Injection of Co-Based Heusler Alloy/ Semiconductor Junctions

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.470.54 ◽

2011 ◽

Vol 470 ◽

pp. 54-59

Author(s):

Hiroyoshi Itoh ◽

Syuta Honda ◽

Junichiro Inoue

Keyword(s):

Electronic Structure ◽

Heusler Alloy ◽

Spin Injection ◽

Magnetic Moments ◽

Heusler Alloys ◽

Growth Direction ◽

Layer By Layer ◽

Half Metallicity ◽

Half Metallic ◽

Layer Stacking

The electronic structures of Co-based Heusler alloys with nonstoichiometric atomic compositions as well as those at the interface of semiconductor junctions are investigated using first principles band calculations. It is shown that the electronic structure of a Co-based Heusler alloy is half-metallic, even for nonstoichiometric but Co-rich compositions, whereas the half-metallicity is lost for Co-poor compositions. It is also shown that magnetic moments at the interface of Co2MnSi/ Si junctions are sensitive to the growth direction and interface structure of the junctions. Efficient spin-injection into Si can be achieved by using a (111)-oriented Co-rich Heusler alloy and controlling the layer-by-layer stacking sequence at the interface.

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

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.275-277.1838 ◽

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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Electronic structure and half-metallicity of the Heusler alloy Co2ZrGe

Journal of the Korean Physical Society ◽

10.3938/jkps.65.1059 ◽

2014 ◽

Vol 65 (7) ◽

pp. 1059-1062 ◽

Cited By ~ 5

Author(s):

Songtao Li ◽

Yang Liu ◽

Zhi Ren ◽

Xiaohong Zhang ◽

Guodong Liu

Keyword(s):

Electronic Structure ◽

Heusler Alloy ◽

Half Metallicity

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Electronic structure, magnetic and optical properties of Heusler alloy

Acta Materialia ◽

10.1016/j.actamat.2012.05.031 ◽

2012 ◽

Vol 60 (12) ◽

pp. 4780-4786 ◽

Cited By ~ 38

Author(s):

Y.V. Kudryavtsev ◽

N.V. Uvarov ◽

V.N. Iermolenko ◽

I.N. Glavatskyy ◽

J. Dubowik

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Heusler Alloy

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

Materials Today Proceedings ◽

10.1016/j.matpr.2021.05.572 ◽

2021 ◽

Author(s):

Aniket Singh ◽

Mansher Singh ◽

Mukhtiyar Singh

Keyword(s):

First Principles ◽

Heusler Alloy ◽

Half Metallicity

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

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.1015.377 ◽

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.

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