Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Interplay between Structural, Electronic and Magnetic Properties in the d0-D Semi-heusler Compounds; the Case of the K-based Compounds

Version 1 : Received: 11 September 2024 / Approved: 11 September 2024 / Online: 13 September 2024 (04:12:28 CEST)

How to cite: Özdoğan, K.; Galanakis, I. Interplay between Structural, Electronic and Magnetic Properties in the d0-D Semi-heusler Compounds; the Case of the K-based Compounds. Preprints 2024, 2024090948. https://doi.org/10.20944/preprints202409.0948.v1 Özdoğan, K.; Galanakis, I. Interplay between Structural, Electronic and Magnetic Properties in the d0-D Semi-heusler Compounds; the Case of the K-based Compounds. Preprints 2024, 2024090948. https://doi.org/10.20944/preprints202409.0948.v1

Abstract

Heusler compounds and alloys represent a rapidly expanding family of materials that exhibit novel properties of significant interest for advanced technological applications. Electronic band structure calculations play a pivotal role in advancing research in this area. In a recent publication [Özdoğan, K.; Galanakis, I. . Crystals 2024, 14, 693], we explored the properties of a new class of Heusler compounds based on Li, referred to as "p0-d Semi-Heusler Compounds." In this study, we take the research a step further by focusing on "d0-d Semi-Heusler Compounds," with the chemical formula KZ(Ga, Ge, As, or Se), where Z represents a transition metal. Our investigation centers on the structural, electronic, and magnetic properties of these compounds, particularly in relation to the three possible C1b structures. Most of these compounds are found to be magnetic and, notably, several among them exhibit half-metallicity making them appealing for applications in spintronics. Our findings provide a foundation for future experimental research on these materials.

Keywords

Heusler compounds; Ab-initio calculations; First-principles; Electronic structure; magnetic materials; Slater-Pauling rule

Subject

Physical Sciences, Condensed Matter Physics

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