Exploration of electronic structure, mechanical stability, magnetism, and thermophysical properties of L2<sub>1</sub>structured Co<sub>2</sub>XSb (X = Sc and Ti) ferromagnets

Int J of Quantum Chemistry

2020

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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

Section: Resultsmentioning

confidence: 99%

Investigation of structural, elastic, thermophysical, magneto‐electronic, and transport properties of newly tailored Mn‐based Heuslers: A density functional theory study

Sofi

Int J of Quantum Chemistry

2020

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“…Bulk and shear modulus are calculated by Voigt -Reuss Hill approximation method. 42 Higher value of bulk modulus indicates the maximum resistance caused by external pressure offered by the materials towards the volumetric changes. Ductility or brittleness of materials is calculated by Pugh's ratio (B/G).…”

Section: Elastic Propertiesmentioning

confidence: 99%

Small‐band gap halide double perovskite for optoelectronic properties

Nabi

2020

Int J Energy Res

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The long-term instability and the existence of toxic lead have hindered the commercialization of photovoltaic devices. Perovskites offer a multitude of crystallographic configurations and substituents that portend the promise of enhanced device performance, while resolving concerns of stability and toxicity. During past few years, lead free perovskites have emerged the most promising photovoltaic materials. Herein, we reported new lead-free organic perovskites by first principle calculation with possible application in optoelectronic and spintronic devices. The new halide double perovskites Cs 2 GeVX 6 (X = Cl, Br, I) has a smallest band gap ranging from 2 to 3 eV suitable for optoelectronic application in visible as well as UV region. Band profile reveals semiconducting nature of these materials with high values of magnetic moment. Stability of these alloys is determined by calculating the elastic constants. These materials owe brilliant intrinsic properties because of large number of nearest neighboring magnetic ions and strong coupling between various d, s, p orbitals. Our finding will pave a way for future experimentalists for designing and tuning of new-type Pb-free halide perovskite for optoelectronic application.

“…The investigation of thermodynamic properties provides detailed information about performance of an alloy when subjected to temperature and pressure. The overview of thermodynamic properties like, specific heat capacity, thermal expansion coefficient and Grüneisen parameters and their variation with pressure and temperature is analyzed using quasi‐harmonic Debye [70–72] model. These parameters predict the interatomic interaction of materials.…”

Section: Resultsmentioning

confidence: 99%

Robustness in ferromagnetic phase stability, half‐metallic behavior and transport properties of cobalt‐based full‐Heuslers compounds: A first principles approach

Sofi

Int J of Quantum Chemistry

2020

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Heusler alloys fill up the demanding gaps and becomes a point of prestige due to their interesting multi‐dimensional and remarkable applications in future technologies like spintronics and thermoelectrics. Self‐consistent ab‐initio calculations with highly precise spin‐polarized density functional theory associated with Boltzmann transport scheme have been perform to investigate the structural stability, mechanical, magneto‐electronic, thermo‐physical and thermoelectric transport properties of Co2VX (X = Sn, Sb) Heuslers. The equilibrium lattice parameters at the cost of structural optimizations are observed to agree with the available experimental data. The occurrence of perfect band occupation and interpretation of density of states through the modified version of Becke Johnson scheme delivers more precise and accurate results rather than GGA and GGA + U, possessing an indirect band gap of 1.12 eV and 1.34 eV in spin down channel of Co2VX (X = Sn, Sb) Heuslers respectively. Robustness of various elastic constants and its other associated mechanical constituents against external forces is checked to define the stability of these alloys. The transport parameters like Seebeck coefficient, electrical and thermal conductivity, power factor and zT have been put together to express their thermoelectric response. Conservative estimates of Seebeck coefficient and zT demonstrate its extending application stand in thermoelectric energy harvesting technologies. Furthermore complete and precise description of thermo‐physical behavior of the vital quantities like Debye temperature, thermal expansion, Grüneisen parameter and specific heat were examined to check its thermo‐dynamical stability against temperature and pressure variation.