2023
DOI: 10.3390/magnetochemistry9040108
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Structural, Elastic, Electronic, and Magnetic Properties of Full-Heusler Alloys Sc2TiAl and Sc2TiSi Using the FP-LAPW Method

Abstract: In this article, the structural, elastic, electronic, and magnetic characteristics of both regular and inverse Heusler alloys, Sc2TiAl and Sc2TiSi, were investigated using a full-potential, linearized augmented plane-wave (FP-LAPW) method, within the density functional theory. The optimized structural parameters were determined from the minimization of the total energy versus the volume of the unit cell. The band structure and DOS calculations were performed within the generalized gradient approximation (GGA) … Show more

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Cited by 4 publications
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“…Heusler alloys belong to a wide family of materials, which can be metals, semiconductors, superconductors, topological insulators, or other classes of compounds [1]. Discovery of novel Heusler alloys is supported by theoretical modeling [2,3]. Heusler alloys have gained significant attention in recent years due to their remarkable properties, including high-temperature stability, half-metallicity, and ferromagnetic shape-memory behavior, and they can be used as functional materials in spin-dependent devices, etc.…”
Section: Introductionmentioning
confidence: 99%
“…Heusler alloys belong to a wide family of materials, which can be metals, semiconductors, superconductors, topological insulators, or other classes of compounds [1]. Discovery of novel Heusler alloys is supported by theoretical modeling [2,3]. Heusler alloys have gained significant attention in recent years due to their remarkable properties, including high-temperature stability, half-metallicity, and ferromagnetic shape-memory behavior, and they can be used as functional materials in spin-dependent devices, etc.…”
Section: Introductionmentioning
confidence: 99%