First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy

Qi, San-Tao; Zhang, Chuanhui; Bao, Changchun; Shen, Jiang; Chen, Nan‐Xian

doi:10.1016/j.jssc.2014.11.026

Cited by 21 publications

(9 citation statements)

References 60 publications

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“…11,12 In fact, investigating and searching for new half-metallic materials are mostly focused on the Heusler alloys due to their diverse physical properties. [13][14][15] Generally, the class of ternary Heusler alloy family includes two possible variations, called half-Heusler and full-Heusler alloy, with chemical formula XYZ and X 2 Y Z, respectively. X and Y represent different transition elements, while Z refers to the main group III, IV or V element.…”

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First-principles study on the band structure, magnetic and elastic properties of half-metallic Cr2MnAl

Zhang

Bao

et al. 2015

Mod. Phys. Lett. B

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In this study, we have investigated the structural, electronic, magnetic and elastic properties of the full-Heusler Cr 2 MnAl alloy in the framework of density functional theory with generalized gradient approximation (GGA). The calculated results showed that Cr 2 MnAl was stable in ferrimagnetic configuration and crystallized in the Hg 2 CuTitype structure. From the band structure and density of states calculation results, we concluded that Cr 2 MnAl belongs to a kind of half-metallic compound with an indirect band gap of 0.37 eV. Immediately thereafter, we have analyzed the origin of half-metallic band gap. The total magnetic moment of Cr 2 MnAl at the stable state is −2 µ B per formula unit, obeying the Slater-Pauling rule Mt = Zt −24. In addition, various mechanical properties have been obtained and discussed based on the three principle elastic tensor elements C 11 , C 12 and C 44 for the first time in the present work. We expect that our calculated results may trigger the application of Cr 2 MnAl in future spintronics field.Mod. Phys. Lett. B Downloaded from www.worldscientific.com by GEORGETOWN UNIVERSITY on 08/21/15. For personal use only. S. Qi et al.observed theoretically or experimentally for half-metallic properties, for example, double perovskites, 6 some oxides, 7,8 dilute magnetic semiconductor 9,10 and materials possessing zincblende structure. 11,12 In fact, investigating and searching for new half-metallic materials are mostly focused on the Heusler alloys due to their diverse physical properties. [13][14][15] Generally, the class of ternary Heusler alloy family includes two possible variations, called half-Heusler and full-Heusler alloy, with chemical formula XYZ and X 2 Y Z, respectively. X and Y represent different transition elements, while Z refers to the main group III, IV or V element. The full-Heusler alloy crystallizes either in the Cu 2 MnAl prototype (space group Fm3(−)m) or in the Hg 2 CuTi prototype (space group F4(−)3m) 16 known as inverse Heusler structure. In the case when the number of 3d valence electrons of Y atom is larger than that of X in full-Heusler alloy, the later structure will be preferred.The first-principles calculation plays a key role due to the fact that many alloys have been initially predicted before their synthesis and integration in realistic devices. Based on the electronic calculations, many Heusler alloys have been predicted half-metallic compounds. Galanakis et al. studied Cr 2 MnZ (Z = P, As, Sb, and Bi) alloys 17 with exactly 24 valence electrons using ab initio electronic structure calculations, and they predicted Cr 2 MnSb as half-metallic fully compensated ferrimagnets (FCFs) with the Curie temperature 342 K. Li et al. investigated the full-Heusler alloys Cr 2 VX (X = Ga, Si, Ge, Sb) 18 and revealed that Cr 2 VSb exhibited a half-metallic nature, yet Cr 2 VSi and Cr 2 VGe showed nearly half-metallic ferromagnetism. Singh et al. studied Cr 2−x Fe x CoAl and Cr 2−x Fe x CoSi to gain 100% spin-polarization. 19 Recently, Skaftouros 20 has proposed Cr 2 Z...

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confidence: 99%

First-principles study on the band structure, magnetic and elastic properties of half-metallic Cr2MnAl

Zhang

Bao

et al. 2015

Mod. Phys. Lett. B

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“…Specifically for cubic crystals, the only non-zero stiffness coefficients are c 11 , c 12 , and c 44 and the stability requirements are shown in Eqs. (4), (5), (6), and (7) [3, 4, 7, 14, 15, 16, 18, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49]. c11>0c44>0c11−c12>0c11+2c12>0…”

Section: Main Textmentioning

confidence: 99%

“…(8)) [3, 7, 14, 18, 24, 25, 26, 29, 30, 31, 34, 35, 36, 37, 38, 39, 42, 44, 45, 47] and the Voigt-Reuss-Hill approximation of shear modulus (Eqs. (9), (10), and (11)) [3, 4, 7, 14, 18, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31, 32, 35, 37, 39, 41, 42, 44, 47, 48, 49] can be applied. It is worth noting that DFT calculations are typically performed at zero Pascals and zero Kelvin.B=13true(c11+2c12true)GV=15true(c11−c12+3c44true)GR=5…”

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confidence: 99%

“…H=true(1−2νtrue)E6true(1+νtrue)

Fig. 12Hardness values predicted by Yousef's approximation organized by magnetic moment (calculated from the Slater-Pauling rule) for stable Heusler alloys predicted using quantum mechanics simulations [3, 4, 7, 14, 15, 16, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, …”

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confidence: 99%

“…It is important to note that Pugh [93] specifically identifies that this relationship is not indented to predict ductility, but rather malleability. The common criteria above which ductile behavior is predicted is 1.75 [3, 14, 15, 16, 18, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 32, 35, 37, 39, 42, 44, 47, 49]. Fig.…”

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confidence: 99%

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Mechanical properties of Heusler alloys

Everhart

Newkirk

2019

Heliyon

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Heusler alloys have been a significant topic of research due to their unique electronic structure, which exhibits half-metallicity, and a wide variety of properties such as magneto-calorics, thermoelectrics, and magnetic shape memory effects. As the maturity of these materials grows and commercial applications become more near-term, the mechanical properties of these materials become an important factor to both their processing as well as their final use. Very few studies have experimentally investigated mechanical properties, but those that exist are reviewed within the context of their magnetic performance and application space with specific focus on elastic properties, hardness and strength, and fracture toughness and ductility. A significant portion of research in Heusler alloys are theoretical in nature and many attempt to provide a basic view of elastic properties and distinguish between expectations of ductile or brittle behavior. While the ease of generating data through atomistic methods provides an opportunity for wide reaching comparison of various conceptual alloys, the lack of experimental validation may be leading to incorrect conclusions regarding their mechanical behavior. The observed disconnect between the few available experimental results and the numerous modeling results highlights the need for more experimental work in this area.

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Pressure effects on the electronic, magnetic, thermoelectric, and thermodynamic properties of Mn₂CoSi half‐metallic compound

On¹,

Nguyen

Hoat

et al. 2020

Int J of Quantum Chemistry

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In this work, the pressure effects on the electronic, magnetic, thermoelectric, and thermodynamic properties of the half‐metallic full‐Heusler Mn2CoSi compound are investigated using spin‐polarized first‐principles calculations. The material used is half‐metallic, with the spin‐up alignment being metallic and semiconductivity found in the spin‐down state, creating the perfect spin polarization of 100%. Ferromagnetic and spin‐flip energy gaps have values of 0.887 and 0.415 eV, respectively. The half‐metallicity is quite robust under high pressures. The magnetic properties of Mn2CoSi follows the Slater‐Pauling rule, Mt = Z − 24, being produced mainly by the Mn and Co atoms, while the Si contribution is negligible. Thermoelectric properties' calculations indicate that the metallic behavior generates quite a small figure of merit, while large values close to unity can be obtained with the semiconductor nature. Finally, the Mn2CoSi thermodynamic properties, including the Gibbs free energy, thermal expansion coefficient, bulk modulus, heat capacity, Grüneisen parameter, and Debye temperature, under different temperatures (up to 1000 K) and pressures (up to 50 K) are determined and discussed in detail.

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First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy

Cited by 21 publications

References 60 publications

First-principles study on the band structure, magnetic and elastic properties of half-metallic Cr2MnAl

First-principles study on the band structure, magnetic and elastic properties of half-metallic Cr2MnAl

Mechanical properties of Heusler alloys

Pressure effects on the electronic, magnetic, thermoelectric, and thermodynamic properties of Mn₂CoSi half‐metallic compound

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First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy

Cited by 21 publications

References 60 publications

First-principles study on the band structure, magnetic and elastic properties of half-metallic Cr2MnAl

First-principles study on the band structure, magnetic and elastic properties of half-metallic Cr2MnAl

Mechanical properties of Heusler alloys

Pressure effects on the electronic, magnetic, thermoelectric, and thermodynamic properties of Mn2CoSi half‐metallic compound

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Product

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Pressure effects on the electronic, magnetic, thermoelectric, and thermodynamic properties of Mn₂CoSi half‐metallic compound