Disorder effect of 3d transition elements in DO3 Heusler alloy Mn2FeAl

Bing Lv; Pei Liu; Yu Miao; Zhongyuan Lian; Mingsu Si; Cunxu Gao

doi:10.1063/5.0045394

Disorder effect of 3d transition elements in DO3 Heusler alloy Mn2FeAl

Applied Physics Letters ◽

10.1063/5.0045394 ◽

2021 ◽

Vol 118 (13) ◽

pp. 132408

Author(s):

Bing Lv ◽

Pei Liu ◽

Yu Miao ◽

Zhongyuan Lian ◽

Mingsu Si ◽

...

Keyword(s):

Heusler Alloy ◽

Transition Elements ◽

Disorder Effect

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Mn-Disorder Effect on Magnetism and Half Metallicity of NiCoMnGa Quaternary Heusler Alloy

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.585.270 ◽

2012 ◽

Vol 585 ◽

pp. 270-273 ◽

Cited By ~ 2

Author(s):

Mukhtiyar Singh ◽

Hardev S. Saini ◽

Manish K. Kashyap

Keyword(s):

Heusler Alloy ◽

Full Potential ◽

Generalized Gradient ◽

Half Metallicity ◽

Augmented Plane Wave ◽

Generalized Gradient Approximation ◽

Disorder Effect ◽

Linearized Augmented Plane Wave ◽

Mn Concentration ◽

Disordered Alloy

The full potential linearized augmented plane wave (FPLAPW) method within generalized gradient approximation (GGA) has been used to investigate the effect of disorder between Ni and Mn atoms on the electronic and magnetic properties of NiCoMnGa quaternary Heusler alloy. We observed that the increase in Mn concentration in NiCoMnGa destroys the half metallicity and decreases the total magnetic moment. Further, the disordered alloy exists in ferrimagnetic (FiM) ground state rather than ferromagnetic (FM) one of ordered system due to antiparallel alignment of extra Mn atom with respect to original Mn atom.

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Study of charge transfer in FeTi

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100075270 ◽

1983 ◽

Vol 41 ◽

pp. 296-297

Author(s):

J. Taft∅

Keyword(s):

Charge Transfer ◽

Charge Distribution ◽

Electron Scattering ◽

Periodic System ◽

Electron Distribution ◽

Scattering Amplitude ◽

Transition Elements ◽

Hartree Fock ◽

Cscl Structure ◽

The Right

It is well known that for reflections corresponding to large interplanar spacings (i.e., sin θ/λ small), the electron scattering amplitude, f, is sensitive to the ionicity and to the charge distribution around the atoms. We have used this in order to obtain information about the charge distribution in FeTi, which is a candidate for storage of hydrogen. Our goal is to study the changes in electron distribution in the presence of hydrogen, and also the ionicity of hydrogen in metals, but so far our study has been limited to pure FeTi. FeTi has the CsCl structure and thus Fe and Ti scatter with a phase difference of π into the 100-ref lections. Because Fe (Z = 26) is higher in the periodic system than Ti (Z = 22), an immediate “guess” would be that Fe has a larger scattering amplitude than Ti. However, relativistic Hartree-Fock calculations show that the opposite is the case for the 100-reflection. An explanation for this may be sought in the stronger localization of the d-electrons of the first row transition elements when moving to the right in the periodic table. The tabulated difference between fTi (100) and ffe (100) is small, however, and based on the values of the scattering amplitude for isolated atoms, the kinematical intensity of the 100-reflection is only 5.10-4 of the intensity of the 200-reflection.

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