<abstract xmlns="http://www.w3.org/1999/xhtml">In the purpose of exploring new Heusler alloys with different magnetic applications, we have employed first principles calculations method within density functional theory. After checking the structural stability of X2YZ Heusler alloys (X = Fe, Co; Y =Zr, Mo and Z = Ge, Sb), we found that Cu2MnAl type structure is more favorable for most compounds except for X2MoGe and Co2MoSb, were the Hg2CuTi structure is energetically more stable. The trends in magnetic and electronic structures can be predicted by the structure types as well as the different kinds of hybridizations between the constituents. Among the two series only two compounds were identified to be true half metals with potential applications in spintronic devices. While one compound was classified as a nonmagnetic semiconductor with a small band gap. For the rest of materials, we found that the metallic behavior is dominant. These materials show possible interesting features in technical applications as well. The effect of distortion on the magnetic properties of Co2ZrGe and Fe2ZrSb showed that the half metallic character was preserved within a moderate range of volume changes, which makes it possible to grow these materials as thin films with modern techniques.</abstract>

In the purpose of exploring new Heusler alloys with different magnetic applications, we have employed first principles calculations method within density functional theory. After checking the structural stability of X2YZ Heusler alloys (X = Fe, Co; Y =Zr, Mo and Z = Ge, Sb), we found that Cu2MnAl type structure is more favorable for most compounds except for X2MoGe and Co2MoSb, were the Hg2CuTi structure is energetically more stable. The trends in magnetic and electronic structures can be predicted by the structure types as well as the different kinds of hybridizations between the constituents. Among the two series only two compounds were identified to be true half metals with potential applications in spintronic devices. While one compound was classified as a nonmagnetic semiconductor with a small band gap. For the rest of materials, we found that the metallic behavior is dominant. These materials show possible interesting features in technical applications as well. The effect of distortion on the magnetic properties of Co2ZrGe and Fe2ZrSb showed that the half metallic character was preserved within a moderate range of volume changes, which makes it possible to grow these materials as thin films with modern techniques.

Theoretical Study of the Electronic Properties of X2YZ (X = Fe, Co; Y = Zr, Mo; Z = Ge, Sb) Ternary Heusler: Abinitio Study

Condensed Matter and sustainable development Laboratory (LMCDD)

“Gh.Asachi” Technical University Iasi

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Theoretical Study of the Electronic Properties of XYZ (X = Fe, Co; Y = Zr, Mo; Z = Ge, Sb) Ternary Heusler: Abinitio Study

In the purpose of exploring new Heusler alloys with different magnetic applications, we have employed first principles calculations method within density...

Theoretical Study of the Electronic Properties of X₂YZ (X = Fe, Co; Y = Zr, Mo; Z = Ge, Sb) Ternary Heusler: Abinitio Study

Published Online: Dec 16, 2020

Page range: 1 - 14

Received: Jan 16, 2020

Accepted: Feb 22, 2020

DOI: https://doi.org/10.2478/awutp-2020-0001

Keywords
Heusler alloys, 3d and 4d elements, Electronic properties, half metallic zone, Magnetic properties

© 2020 A. Maafa et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Theoretical Study of the Electronic Properties of X2YZ (X = Fe, Co; Y = Zr, Mo; Z = Ge, Sb) Ternary Heusler: Abinitio Study

Published Online: Dec 16, 2020

Page range: 1 - 14

Received: Jan 16, 2020

Accepted: Feb 22, 2020

DOI: https://doi.org/10.2478/awutp-2020-0001

KeywordsHeusler alloys, 3d and 4d elements, Electronic properties, half metallic zone, Magnetic properties

© 2020 A. Maafa et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Theoretical Study of the Electronic Properties of X₂YZ (X = Fe, Co; Y = Zr, Mo; Z = Ge, Sb) Ternary Heusler: Abinitio Study

Keywords
Heusler alloys, 3d and 4d elements, Electronic properties, half metallic zone, Magnetic properties