“…The thermodynamic stability and the possibility of synthesizing the structure Sr 0.875 Mn 0.125 O are resolved by the formation and cohesive energy, [ 40,41 ] to validate the phase stability of the Sr 0.875 Mn 0.125 O structure, we have computed the formation and cohesive energies employing the following formula [ 12,13,16–20,42–60 ] …”
Section: Resultsmentioning
confidence: 99%
“…The C 44 modulus enables the determination of various properties, including fragility, and embodies elasticity in a specific manner, [ 65 ] It is directly proportional to the shear modulus and serves as a useful metric for quantifying shear strain. [ 53 ] While C 11 and C 12 provide unambiguous responses to uniaxial compression. Our findings reveal that the C 11 constant holds a higher value compared to C 44 .…”
In this work, the structural, electronic, elastic, optical, and magnetic properties for the B1, B2, and B3 phases of Sr0.875Mn0.125O with relaxed structure (RS) and unrelaxed structure (URS) are investigated. The investigations are accomplished by the adoption of first‐principle methods established on spin‐polarized density functional theory, based on the full‐potential linearized augmented plane wave method as implemented in the WIEN2k code, where the electronic exchange‐correlation potential is studied by the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA‐PBEsol) and the revised TB‐mBJ rapprochement. The negative formation energy and elastic constant that are acquired indicate the thermodynamical and mechanical stability of all these structures. The ternary Sr0.875Mn0.125O alloys for all structures show half‐metallic ferromagnetic behavior with a spin polarization of 100 % at the Fermi level, except the B2 phase without unrelaxed structure (URS). The total magnetic moments are 5 µB for all compounds and the interaction is ferromagnetic between Mn─Sr and Mn─O sites. Optical properties such as refractive index and the optical reflectivity for these alloys are computed and discussed. These materials are half‐metallic ferromagnets, and they can be desirable applicants for spintronics implementations and ultraviolet spectra.
“…The thermodynamic stability and the possibility of synthesizing the structure Sr 0.875 Mn 0.125 O are resolved by the formation and cohesive energy, [ 40,41 ] to validate the phase stability of the Sr 0.875 Mn 0.125 O structure, we have computed the formation and cohesive energies employing the following formula [ 12,13,16–20,42–60 ] …”
Section: Resultsmentioning
confidence: 99%
“…The C 44 modulus enables the determination of various properties, including fragility, and embodies elasticity in a specific manner, [ 65 ] It is directly proportional to the shear modulus and serves as a useful metric for quantifying shear strain. [ 53 ] While C 11 and C 12 provide unambiguous responses to uniaxial compression. Our findings reveal that the C 11 constant holds a higher value compared to C 44 .…”
In this work, the structural, electronic, elastic, optical, and magnetic properties for the B1, B2, and B3 phases of Sr0.875Mn0.125O with relaxed structure (RS) and unrelaxed structure (URS) are investigated. The investigations are accomplished by the adoption of first‐principle methods established on spin‐polarized density functional theory, based on the full‐potential linearized augmented plane wave method as implemented in the WIEN2k code, where the electronic exchange‐correlation potential is studied by the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA‐PBEsol) and the revised TB‐mBJ rapprochement. The negative formation energy and elastic constant that are acquired indicate the thermodynamical and mechanical stability of all these structures. The ternary Sr0.875Mn0.125O alloys for all structures show half‐metallic ferromagnetic behavior with a spin polarization of 100 % at the Fermi level, except the B2 phase without unrelaxed structure (URS). The total magnetic moments are 5 µB for all compounds and the interaction is ferromagnetic between Mn─Sr and Mn─O sites. Optical properties such as refractive index and the optical reflectivity for these alloys are computed and discussed. These materials are half‐metallic ferromagnets, and they can be desirable applicants for spintronics implementations and ultraviolet spectra.
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.
“…Among full-Heusler alloys there have been revealed a half-metallic feature [7][8][9]. Halfmetallic Heusler alloys [10,11] have been of great interest due to their ferromagnetic properties and halfmetallic character with 100% spin polarization, implying that they are promising materials for exploitation in the spintronic applications [11][12][13]. The half-metallic ferrimagnetic Heusler alloys are much more desirable than the other compounds for magneto-electronic applications [14,15].…”
Section: Introductionmentioning
confidence: 99%
“…216 (type Xa) [22]. For the L2 1 prototype structure, the most electronegative element X occupies the position of the Wyckoff position 8c (¼, ¼, ¼), Y is at 4b (½, ½, ½), and Z is at 4a (0, 0, 0) [11,21,22]. The X a -type has four inequivalent positions in the unit cell, where the X 1 occupy 4d (¼, ¼, ¼), Y in 4c (¾, ¾, ¾), X 2 in 4b (½, ½, ½), and Z in 4a (0, 0, 0) [11,21,23].…”
In this paper, we have investigated the structural, elastic, electronic, and magnetic properties of Rh2CrGe full-Heusler alloy in the regular type (Cu2MnAl, prototype L21) phase by using the first-principle methods of density functional theory with local spin-density approximation. We have found that Rh2CrGe is stable in the ferromagnetic configuration. This result is confirmed by the calculated cohesive energies. The stability criteria show that Rh2CrGe is mechanically stable in L21 structure. The spin-polarized electronic structures depicted a metallic character. The calculated total magnetic moment of 3.78 µB is not in agreement to the value of 4 µB of the Slater-Pauling rule. Therefore the Rh2CrGe full-Heusler alloy is metallic ferromagnet in nature.
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