The Structural, Electronic, Magnetic and Elastic Properties of Full-Heusler Co2CrAl and Cr2MnSb: An Ab Initio Study

Yahya, Sara J.; Abu-Jafar, Mohammed S.; Azar, Said Al; Mousa, Ahmad A.; Khenata, R.; Abu-Baker, Doha; Farout, Mahmoud

doi:10.3390/cryst12111580

Cited by 3 publications

(2 citation statements)

References 32 publications

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“…Recently, Yahya et al computationally investigated the structural, electronic, and elastic properties of Co 2 CrAl and Cr 2 MnSb Heusler alloys. The results revealed that both compounds have half-metallic characters [20]. In 2020, Abu Baker et al [21] used the FP-LAPW approach to explore the structural, electronic, magnetic, and elastic properties of the regular Co 2 TiSn and inverse Co 2 TiSn full Heusler alloys.…”

Section: Introductionmentioning

confidence: 99%

Structural, Elastic, Electronic, and Magnetic Properties of Full-Heusler Alloys Sc2TiAl and Sc2TiSi Using the FP-LAPW Method

et al. 2023

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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) and modified Becke–Johnson approaches (mBJ-GGA), employed in the Wien2K code. The density of states (DOS) and band structure (BS) indicate the metallic nature of the regular structure of the two compounds. The total spin magnetic moments for the two compounds were consistent with the previous theoretical results. We calculated the elastic properties: bulk moduli, B, Poisson’s ratio, ν, shear modulus, S, Young’s modulus (Y), and the B/s ratio. Additionally, we used Blackman’s diagram and Every’s diagram to compare the elastic properties of the studied compounds, whereas Pugh’s and Poisson’s ratios were used in the analysis of the relationship between interatomic bonding type and physical properties. Mechanically, we found that the regular and inverse full-Heusler compounds Sc2TiAl and Sc2TiSi were stable. The results agree with previous studies, providing a road map for possible uses in electronic devices.

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Section: Introductionmentioning

confidence: 99%

Structural, Elastic, Electronic, and Magnetic Properties of Full-Heusler Alloys Sc2TiAl and Sc2TiSi Using the FP-LAPW Method

et al. 2023

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“…HH materials are attractive contenders for thermoelectric power generation because of their appealing properties, including reduced cost, higher bulk modulus, non-toxic effect, lower thermal conductivity, and so on. Huang et al studied on HH thermoelectric materials revealed that the use of nanocomposite materials results in substantial phonon scattering, which improves ZT [28][29][30]. Thermoelectric characteristics of HH materials have recently attracted the interest of computational condensed matter physicists.…”

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Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

Bahara,

Al‐Qaisi,

Akila

et al. 2024

Int J of Quantum Chemistry

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Making products that are affordable, environmentally friendly, and energy‐efficient is the main objective of modern production. The objective of this research is to discover compounds that meet these parameters. The full‐potential, linearized augmented plane wave program (FP LAPW) offered by Wien2K was used to examine the structural, optical, electrical, and transport aspects of SrCaGe and SrCaSn Half‐Heusler (HHs) compounds. Generalized gradient approximation (GGA) was considered for the structural optimization and computation of elastic properties signifies inherent ductility and mechanical stability of the examined SrCaGe and SrCaSn compounds. Additionally, both materials were found to possess a direct bandgap and exhibit semiconducting behavior. The bandgap magnitudes obtained utilizing the modified Becke‐Johnson (mBJ) approximation are 0.78 and 0.52 eV for SrCaGe and SrCaSn, respectively. According to their optical characteristics, SrCaGe and SrCaSn show potential for application in optoelectronic components. Furthermore, the transport properties are evaluated by BoltzTrap program, revealing that both SrCaGe and SrCaSn exhibit figures of merit (ZT) values nearly equal to one at room temperature. This suggests their potential use in creating thermoelectric devices with highly efficient performance. The simulation study demonstrates the promising attributes of SrCaGe and SrCaSn HHs materials, positioning them as viable candidates for various applications, aligned with the goals of sustainable and efficient manufacturing.

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Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X = N, P) half Heusler compounds

Rasul,

Hu,

Mehmood

et al. 2024

Materials Science in Semiconductor Processing

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The Structural, Electronic, Magnetic and Elastic Properties of Full-Heusler Co2CrAl and Cr2MnSb: An Ab Initio Study

Cited by 3 publications

References 32 publications

Structural, Elastic, Electronic, and Magnetic Properties of Full-Heusler Alloys Sc2TiAl and Sc2TiSi Using the FP-LAPW Method

Structural, Elastic, Electronic, and Magnetic Properties of Full-Heusler Alloys Sc2TiAl and Sc2TiSi Using the FP-LAPW Method

Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X = N, P) half Heusler compounds

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