Effect of Coulomb interactions and Hartree-Fock exchange on structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler: A comparative study

Lantri, T.; Bentata, S.; Bouadjemi, B.; Benstaali, W.; Bouhafs, B.; Abbad, A.; Zitouni, A.

doi:10.1016/j.jmmm.2016.06.012

Cited by 31 publications

(15 citation statements)

References 55 publications

(47 reference statements)

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“…However, in most published calculations of the band structure of Co 2 MnSi no electronic bulk states are present at E F in the region around the point. Typically, the calculated bulk majority bands cross the Fermi energy along the -X direction, i.e., for k (100) close to the X point, whereas the minority states show a gap with the Fermi energy either in the center or close to the edge of the band gap [16][17][18][19][20]. This is consistent with our own calculations of the bulk band structure of Co 2 MnSi and we obtain a bulk Fermi surface with a radius of 0.7 Å −1 as shown in the inset of Fig.…”

Section: Surface Resonance Vs Bulk Statesmentioning

confidence: 99%

Surface resonance of thin films of the Heusler half-metal Co2MnSi probed by soft x-ray angular resolved photoemission spectroscopy

et al. 2019

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Heusler compounds are promising materials for spintronics with adjustable electronic properties including 100% spin polarization at the Fermi energy. We investigate the electronic states of AlO x capped epitaxial thin films of the ferromagnetic half-metal Co 2 MnSi ex situ by soft x-ray angular resolved photoemission spectroscopy (SX-ARPES). Good agreement between the experimental SX-ARPES results and photoemission calculations including surface effects was obtained. In particular, we observed in line with our calculations a large photoemission intensity at the center of the Brillouin zone, which does not originate from bulk states, but from a surface resonance. This provides strong evidence for the validity of the previously proposed model based on this resonance, which was applied to explain the huge spin polarization of Co 2 MnSi observed by angular-integrating UV-photoemission spectroscopy.

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Section: Surface Resonance Vs Bulk Statesmentioning

confidence: 99%

Surface resonance of thin films of the Heusler half-metal Co2MnSi probed by soft x-ray angular resolved photoemission spectroscopy

et al. 2019

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“…Where ε 1 (m) is the real part of complex dielectric function and (ε 2 (m)) imaginary part of complex dielectric function. Which describe the polarization for material; when electric field is applied and gives the value of absorption in a material or loss of energy into the medium respectively [27][28][29]. The main peaks of imaginary part of dielectric function are obtained in infrared region from 0.08 to 0.30eV.…”

Section: Eejp 4 (2020)mentioning

confidence: 99%

Electronic, Optical, Elastic and Magnetic Properties of Co2VZ (Z= As, B, In, Sb) Full Heusler Compounds

Sukhender

Mohan

Kumar

et al. 2020

EEJP

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Here in, we have investigated electronic, optical, elastic and magnetic properties of Co2VZ (Z= As, B, In, Sb) full Heusler compounds by using two different computational methods. One is full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k and second one is pseudo potential method as implemented in Atomistic Tool Kit-Virtual NanoLab (ATK-VNL). All these compounds shows zero band gaps in majority spin channel in both computational codes and in minority-spin conduction band or valence band crosses the Fermi level. Magnetic moment calculated by these compounds Co2VZ (Z= As, B, In, Sb) are 3.64 and 3.76, 2.00 and 1.97, 1.99 and 1.99, 3.96 and 3.82µB in WIEN2k and ATK-VNL simulation codes respectively. Optical properties of these compounds such as reflectivity, refractive index, excitation coefficient, absorption coefficient, optical conductivity and electron energy loss have been analyzed. Absorption coefficient and electron energy-loss function values are increases as we increase the value of energy. Absorption and reflection are inversely proportional to each other at same instant of time. Pugh’s ratio B/G is greater than 1.75 for Co2VZ (Z= B, In, Sb) compounds showing ductile in nature, but B/G value for Co2VAs is less than 1.75, so this compound is brittle in nature . Values of Cauchy pressure (CP = C12 – C44) derived and these compounds Co2VZ (Z= As, B, In, Sb) shows metallic nature.

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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%

“…The modeling of stiffness of a crystal structure is well established using density functional theory (DFT) and once stability is determined, an approximation of bulk modulus (Eq. (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.…”

Section: Main Textmentioning

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, …”

Section: Main Textmentioning

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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Effect of Coulomb interactions and Hartree-Fock exchange on structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler: A comparative study

Cited by 31 publications

References 55 publications

Surface resonance of thin films of the Heusler half-metal Co2MnSi probed by soft x-ray angular resolved photoemission spectroscopy

Surface resonance of thin films of the Heusler half-metal Co2MnSi probed by soft x-ray angular resolved photoemission spectroscopy

Electronic, Optical, Elastic and Magnetic Properties of Co2VZ (Z= As, B, In, Sb) Full Heusler Compounds

Mechanical properties of Heusler alloys

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