Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties

Gurunani, Bharti; Ghosh, Sukriti; Gupta, Dinesh C.

doi:10.1016/j.intermet.2024.108311

Cited by 10 publications

(2 citation statements)

References 47 publications

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“…Heusler materials are commonly categorized into three distinct groups based on their electronic properties: metals, known for their ability to conduct electricity; topological insulators; and semiconductors or semimetals [89]. Given that they combine metallic behavior at the surface and insulating behavior in the bulk, topological insulators are classified as part of a novel class of materials that cannot be solely categorized as insulators, semiconductors or metals, offering promise for innovative spintronic and quantum computing applications [90].…”

Section: Additional Properties and Applications Of Heusler Alloysmentioning

confidence: 99%

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Crystal Structure and Properties of Heusler Alloys: A Comprehensive Review

Wederni,

Daza,

Ben Mbarek

et al. 2024

Metals

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Heusler alloys, which were unintentionally discovered at the start of the 20th century, have become intriguing materials for many extraordinary functional applications in the 21st century, including smart devices, spintronics, magnetic refrigeration and the shape memory effect. With this review article, we would like to provide a comprehensive review on the recent progress in the development of Heusler alloys, especially Ni-Mn based ones, focusing on their structural crystallinity, order-disorder atoms, phase changes and magnetic ordering atoms. The characterization of the different structures of these types of materials is needed, where a detailed exploration of the crystal structure is presented, encompassing the influence of temperature and compositional variations on the exhibited phases. Hence, this class of materials, present at high temperatures, consist of an ordered austenite with a face-centered cubic (FCC) superlattice as an L21 structure, or body-centered cubic (BCC) unit cell as a B2 structure. However, a low-temperature martensite structure can be produced as an L10, 10M or 14M martensite structures. The crystal lattice structure is highly dependent on the specific elements comprising the alloy. Additionally, special emphasis is placed on phase transitions within Heusler alloys, including martensitic transformations ranging above, near or below room temperature and magnetic transitions. Therefore, divers’ crystallographic defects can be presented in such types of materials affecting their structural and magnetic properties. Moreover, an important property of Heusler compounds, which is the ability to regulate the valence electron concentration through element substitution, is discussed. The possible challenges and remaining issues are briefly discussed.

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Section: Additional Properties and Applications Of Heusler Alloysmentioning

confidence: 99%

“…Once the total number of valence electrons in the half-Heusler compound is 18, it will act as a semiconductor [89]. However, compounds in which the total number of valence electrons is less than 18 tend to transform into metals or magnetic materials.…”

Section: Additional Properties and Applications Of Heusler Alloysmentioning

confidence: 99%

Crystal Structure and Properties of Heusler Alloys: A Comprehensive Review

Wederni,

Daza,

Ben Mbarek

et al. 2024

Metals

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Unravelling Optoelectronic and Transport Properties in RuZrX (X=Si, Ge) Alloys: Insights from DFT

Gurunani,

Gupta

2024

Advcd Theory and Sims

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The structural, mechanical, electronic, and thermoelectric properties of RuZrSi and RuZrGe half‐Heusler alloys were thoroughly examined using the full‐potential linearized augmented plane‐wave (FP‐LAPW) method within the WIEN2k code, based on Density Functional Theory (DFT). The study utilized the Perdew‐Burke‐Ernzerhof generalized gradient approximation (GGA‐PBE) and the Tran‐Blaha‐Johnson (TB‐mBJ) approximations for the exchange‐correlation potential. The findings reveal that both alloys are semiconductors with indirect band gaps, and they are ductile, anisotropic, and mechanically stable. These properties make them suitable for various practical applications. The electronic analysis confirms the semiconducting nature of RuZrSi and RuZrGe due to their indirect band gaps. Mechanically, both alloys show ductility and stability, enhancing their potential usability. Additionally, their thermoelectric properties are notable, with high Seebeck coefficients (S) and a significant figure of merit (ZT), indicating strong performance in thermoelectric devices. Optical properties, including the dielectric function and absorption coefficients, suggest these materials have considerable potential for photovoltaic and optical applications, especially in the UV and visible light spectrum. While these results are promising, experimental validation is required to confirm the theoretical predictions made in this study.

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Elucidating the Structural, Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of TbCo4 X 12 (X = P, Sb) for Advanced Applications

Nayak,

Gupta

2024

J Inorg Organomet Polym

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Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties

Cited by 10 publications

References 47 publications

Crystal Structure and Properties of Heusler Alloys: A Comprehensive Review

Crystal Structure and Properties of Heusler Alloys: A Comprehensive Review

Unravelling Optoelectronic and Transport Properties in RuZrX (X=Si, Ge) Alloys: Insights from DFT

Elucidating the Structural, Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of TbCo4 X 12 (X = P, Sb) for Advanced Applications

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