“…The other various parameters can be derived from these independent elastic constants. Gd 3 AlX (X = B, N) satisfies the Born‐Huang mechanical stability criteria under applied pressure conditions . The various elastic parameters at different pressure are reported in Table .…”
Section: Resultsmentioning
confidence: 99%
“…Gd 3 AlX (X = B, N) satisfies the Born-Huang mechanical stability criteria under applied pressure conditions. 39,40 The various elastic parameters at different pressure are reported in Table 3. As pressure increases, C 11 , C 12 , and C 44 increase because the interatomic distance gets reduced and force on bonds increases, which increases the elastic constants.…”
Summary
The state‐of‐the‐art density functional theory is used to investigate various properties of rare‐ earth based inverse perovskites Gd3AlX (X = B, N). The materials show robust structural stability at high pressures without undergoing any phase transition. The ferromagnetic character is retained at high pressures with high value magnetic moments 7.09 μB and 7.38 μB at 0 GPa for Gd3AlB and Gd3AlN, respectively. In view of Poisson's and Pugh's ratio, the ductility and brittleness of Gd3AlX (X = B, N) has been analyzed. The mechanical stability is maintained throughout the pressure range with high value of Debye temperature. Transport properties have been calculated at different pressures for both the alloys, which show excellent thermoelectric properties. Besides, this the variation on some significant thermodynamic properties is also studied. Our successful prediction of the stabilization of the metallic Gd3AlX (X = B, N) has proposed a route to synthesize novel rare‐earth–based inverse perovskites.
“…The other various parameters can be derived from these independent elastic constants. Gd 3 AlX (X = B, N) satisfies the Born‐Huang mechanical stability criteria under applied pressure conditions . The various elastic parameters at different pressure are reported in Table .…”
Section: Resultsmentioning
confidence: 99%
“…Gd 3 AlX (X = B, N) satisfies the Born-Huang mechanical stability criteria under applied pressure conditions. 39,40 The various elastic parameters at different pressure are reported in Table 3. As pressure increases, C 11 , C 12 , and C 44 increase because the interatomic distance gets reduced and force on bonds increases, which increases the elastic constants.…”
Summary
The state‐of‐the‐art density functional theory is used to investigate various properties of rare‐ earth based inverse perovskites Gd3AlX (X = B, N). The materials show robust structural stability at high pressures without undergoing any phase transition. The ferromagnetic character is retained at high pressures with high value magnetic moments 7.09 μB and 7.38 μB at 0 GPa for Gd3AlB and Gd3AlN, respectively. In view of Poisson's and Pugh's ratio, the ductility and brittleness of Gd3AlX (X = B, N) has been analyzed. The mechanical stability is maintained throughout the pressure range with high value of Debye temperature. Transport properties have been calculated at different pressures for both the alloys, which show excellent thermoelectric properties. Besides, this the variation on some significant thermodynamic properties is also studied. Our successful prediction of the stabilization of the metallic Gd3AlX (X = B, N) has proposed a route to synthesize novel rare‐earth–based inverse perovskites.
“…Half‐metallic materials along with the associated ferromagnetism are initiated in colossal amount, for example, in oxides comprising FM coupling, transition metal‐doped semiconductors, pnictides comprising chalcogenides etc . delivering Zn‐blende configuration, Heuslers etc . Among the Mn 2 YZ (Y is any III‐IV element and Z is s,p ‐group) Heuslers, Mn 2 VAl was the first HMF deliberate theoretically predicted and gives experimental confirmation .…”
Section: Introductionmentioning
confidence: 91%
“…[23,24] delivering Zn-blende configuration, Heuslers etc. [25] Among the Mn 2 YZ (Y is any III-IV element and Z is s,p-group) Heuslers, Mn 2 VAl was the first HMF deliberate theoretically predicted and gives experimental confirmation. [26,27] Mn 2 VZ Heuslers (Z = Sn, Ga, In, Si, Ge, and Al) [28] was also investigated.…”
Self-consistent ab-initio calculations with highly precise spin-polarized, density functional theory have been performed for the first time, to investigate the electronic structure, magnetism, transport, elasto-mechanical, and thermophysical properties of newly tailored Mn-based full-Heuslers. The cohesive and ground-state energy calculations in ferromagnetic, nonmagnetic, and antiferromagnetic states confirm the stability of materials in face-centered ferromagnetic configuration. The spin-based band structure analysis is well defined by modified Becke-Johnson potential with the occurrence of half-metallic character along the Fermi level. Estimation of elastic parameters is used to check the mechanical stability and nature of forces occurring in materials, where we see the alloys display ductile nature along with a Debye temperature of 398.75 K for Mn 2 NbAl, 337.53 K for Mn 2 NbGa, and 360.52 K for Mn 2 NbIn. Furthermore, within the solution of Boltzmann theory, thermoelectric efficient parameters address its applications in energy harvesting and solid-state device applications. Thermodynamic potentials have been keenly predicted by implementing quasi harmonic Debye model to descript its stability at high temperature and pressure varying conditions. The prediction of ground state and thermodynamic properties from extensive first-principles calculations could be beneficial for its future experimental insights with intriguing applications. Hence, the overall theme from the current study creates an application stand in spintronics, power generation, as well as green energy sources for future technologies. K E Y W O R D S delocalized d electrons, elastic properties, half-metallicity, lattice thermal conductivity, power factor, Seebeck coefficient
| INTRODUCTIONNoteworthy consideration on the intermetallic Heusler alloys has attracted attentions over decades as they demonstrate amazing capabilities like robust spin-polarization, magneto-resistance, gapless semiconductor based on spin to gigantic magneto-caloric, phase transition half-metallic magnetism, and thermoelectric (TE) effects. [1][2][3][4][5][6][7] Spintronics is a swiftly advanced area in the field of modern technology. Those types of ultramodern high machinery electronics based on spin system are used to transport modernizes in high-technological fields. [8,9] The TE and spintronics are the off-shoots of halfmetallic ferromagnetism (HMF) used in semiconductors possessing ferromagnetic (FM) character, [10] magnetic tunnel junctions, [11] typically uses the data in semantic memory Scheme [12] and some material that exhibits both FM and semiconductor properties offers the exciting outlook of combining nonvolatile magnetic storage, and conventional semiconductor electronics. [13] TE materials [14,15] are the alternate sources of energy for regulating the
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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