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

• Published in: Analele Universității de Vest din Timișoara. Seria Fizicǎ 2020-12, Vol.62 (1), p.1-14
• Main Authors: Maafa, A., Rozale, H., Oughilas, A., Boubaça, A., Amar, A., Lucache, D.
• Format: Article
• Language: English
• Subjects: 3d and 4d elements; Electronic properties; half metallic zone; Heusler alloys; Magnetic properties
• ISSN: 1224-9718
• DOI: 10.2478/awutp-2020-0001

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 X YZ Heusler alloys (X = Fe, Co; Y =Zr, Mo and Z = Ge, Sb), we found that Cu MnAl type structure is more favorable for most compounds except for X MoGe and Co MoSb, were the Hg CuTi 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 Co ZrGe and Fe ZrSb 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.