Effect of site disorder on the electronic properties of Fe2VAl Heusler alloy

Venkatesh, C.; Srinivas, V.; Rao, Vishal Govind; Srivastava, S. K.; Babu, P.

doi:10.1016/j.jallcom.2013.05.175

Cited by 25 publications

(11 citation statements)

References 51 publications

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“…. The shape of the band structure is in good agreement with the literature . Three small hole pocket sheets centered at Γ correspond to Fe 3d‐bands and one electron pocket centered at X corresponds to the V 3d character.…”

Section: Electronic Structuresupporting

confidence: 88%

Electronic structure of the Heusler compound Fe₂VAl and its point defects by ab initio calculations

Bandaru

Jund

2016

Physica Status Solidi (b)

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Density functional‐based first principles calculations are performed to study the electronic structure of Fe2VAl and the formation energy of the intrinsic point defects such as vacancies, antisites, and interstitials. The ab initio calculations performed using an usual exchange‐correlation functional show that pure Fe2VAl is a non‐magnetic semimetal. Defects always change the density of states (DOS) near the Fermi level and alter the electronic properties of the system which could explain the anomalous nature of Fe2VAl which is found semiconducting in experiments and when using a hybrid functional . The relative stability of the different defects has been calculated and antisites appear to be the most favorable defects to form. Spin‐polarized electronic structure calculations reveal that defects like Vanadium vacancies and FeV and VFe antisites induce a magnetic character to the system in agreement with experimental results.

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Section: Electronic Structuresupporting

confidence: 88%

Electronic structure of the Heusler compound Fe₂VAl and its point defects by ab initio calculations

Bandaru

Jund

2016

Physica Status Solidi (b)

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“…The obtained lattice constant (a), the bulk modulus (B), and the pressure derivative of the bulk modulus (B p ) for Fe 2Àx Co x VAl at zero pressure are listed in Table 1. After geometry optimization, the calculated lattice constant is 5.7166 Å for Fe 2 VAl and 5.7684 Å for Co 2 VAl which are very close to reported experimental and other theoretically calculated values [4][5][6][7][8]. The pressure derivative (B p ) obtained is slightly lower while the calculated bulk modulus (B) is consistent with other reported values [18,19].…”

Section: Structural Propertiessupporting

confidence: 87%

“…Here, for Fe 2 VAl, N = (2 Â 8) + 5 + 3 = 24, i.e. the moment M total will be zero using Equation (4). In Fe 2 VAl, the interaction between 3d electron of Fe and 3d electrons of V are in opposite directions and cancel the overall moment.…”

Section: Spin Magnetic Momentmentioning

confidence: 99%

“…Theoretical and experimental calculations indicate that Fe 2 VAl is nonmagnetic and exhibits semi metallic behavior making it promising as a thermoelectric material [3][4][5][6], whereas Co 2 VAl and CoFeVAl are predicted to be ferromagnetic, nearly half metallic and possess high spin polarization [7,8]. Previous studies show that Fe 2 VAl has unusual magnetic and transport properties when other nonmagnetic sp elements (B, In, Si, Ta or Ga) are doped at Al (D) site [9,10].…”

Section: Introductionmentioning

confidence: 99%

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Induced spin polarization in Fe 2 VAl by substitution of Co at Fe site

Jain

Lakshmi

et al. 2015

Computational Materials Science

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“…Although the power factor is high, its high thermal conductivity (κ) is the major limiting factor in its TE performances [8]. Different routes to enhance phonon scattering and decrease κ have been investigated, such as doping [10,[12][13][14], off-stoichiometry [15,16], introduction of defects and exploiting disorder in the structure [17][18][19][20].…”

mentioning

confidence: 99%

Chemical segregation and precipitation at anti-phase boundaries in thermoelectric Heusler-Fe2VAl

et al. 2020

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Effect of site disorder on the electronic properties of Fe2VAl Heusler alloy

Cited by 25 publications

References 51 publications

Electronic structure of the Heusler compound Fe₂VAl and its point defects by ab initio calculations

Electronic structure of the Heusler compound Fe₂VAl and its point defects by ab initio calculations

Induced spin polarization in Fe 2 VAl by substitution of Co at Fe site

Chemical segregation and precipitation at anti-phase boundaries in thermoelectric Heusler-Fe2VAl

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Effect of site disorder on the electronic properties of Fe2VAl Heusler alloy

Cited by 25 publications

References 51 publications

Electronic structure of the Heusler compound Fe2VAl and its point defects by ab initio calculations

Electronic structure of the Heusler compound Fe2VAl and its point defects by ab initio calculations

Induced spin polarization in Fe 2 VAl by substitution of Co at Fe site

Chemical segregation and precipitation at anti-phase boundaries in thermoelectric Heusler-Fe2VAl

Contact Info

Product

Resources

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Electronic structure of the Heusler compound Fe₂VAl and its point defects by ab initio calculations

Electronic structure of the Heusler compound Fe₂VAl and its point defects by ab initio calculations