Investigation of structural, magneto‐electronic, and thermoelectric response of ductile SnAlO<sub>3</sub> from high‐throughput DFT calculations

Khandy, Shakeel Ahmad; Gupta, Dinesh C.

doi:10.1002/qua.25351

Cited by 43 publications

(18 citation statements)

References 38 publications

(103 reference statements)

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“…To determine the variation of Debye temperature and Gruneisen parameter w.r.t. temperature, Gibbs2 code is used. In this method the Gibbs function ( G* ) is solved within quasi‐harmonic Debye approximation and expressed as;

G * ((), V, P, T) = E ((), V) + P ((), V) + F_{vib} (();, θ_{D} ((), V), T)

where

F_{vib} (();, θ_{D} ((), V), T) = {NK}_{B} T ([], \frac{9 θ_{D}}{8 T} + 3 \ln ((), 1 - e^{\frac{- θ_{D}}{T}}) - D ((), \frac{θ_{D}}{T}))

is the vibrational term, E ( V ) the total energy, P ( V ) the hydrostatic pressure, θ D ( V ) the Debye temperature,

D ((), \frac{θ_{D}}{T})

the Debye integral, N the number of atoms per formula unit, k B the Boltzmann's constant, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

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Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na ₃ OCl): An ab initio study

et al. 2020

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Summary Within first principles calculations, the electronic structure, thermodynamic, mechanical stability, magnetism, and phonon properties of the inverse perovskite (Na3OCl) have been summed up. The Birch‐Murnaghan derived lattice constant and bond‐lengths are identical, when compared to the experimental data. A direct energy gap of 2.18 eV observed from the band structure reveals the semiconducting nature of the present oxide. Also, the application of strain on electronic properties predicts the decrease in bandgap with respect to compressive strain and vice versa. The constituent nonmagnetic atoms in its crystal propose the total magnetic moment to be zero and the same is supported by susceptibility data. In addition to the negative Cauchy's pressure, the small bulk modulus compared to Young's modulus determined from elastic constants, possibly claims it as a brittle material. Also, the temperature dependent Gruneisen parameter (1.58) and Debye temperature (382.27 K) are determined to reveal the lattice thermal conductivity (κ = 6.48 W/mK) at room temperature.

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G * ((), V, P, T) = E ((), V) + P ((), V) + F_{vib} (();, θ_{D} ((), V), T)

where

F_{vib} (();, θ_{D} ((), V), T) = {NK}_{B} T ([], \frac{9 θ_{D}}{8 T} + 3 \ln ((), 1 - e^{\frac{- θ_{D}}{T}}) - D ((), \frac{θ_{D}}{T}))

is the vibrational term, E ( V ) the total energy, P ( V ) the hydrostatic pressure, θ D ( V ) the Debye temperature,

D ((), \frac{θ_{D}}{T})

the Debye integral, N the number of atoms per formula unit, k B the Boltzmann's constant, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The optimization of the relaxed structure is first achieved by PBE-GGA method and the same relaxed structure is used to calculate the elastic parameters by using the cubic elastic code. 22,23 To determine the variation of Debye temperature and Gruneisen parameter w.r.t. temperature, Gibbs2 code 23 is used.…”

Section: Computational Detailsmentioning

confidence: 99%

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na ₃ OCl): An ab initio study

et al. 2020

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“…The materials with high melting temperature are highly desired as they are stable over a wider range of temperature. The melting temperature can be obtained using the relation , T m = [553 + 5.11(C 11 ± 300)] with a standard error of ±300 . The calculated melting temperature suggests its stability over a wide range of temperature.…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…The melting temperature can be obtained using the relation, T m = [553 + 5.11(C 11 ± 300)] with a standard error of ±300. 51,52 The calculated melting temperature suggests its stability over a wide range of temperature.…”

Section: Elastic Propertiesmentioning

confidence: 99%

Understanding the origin of half‐metallicity and thermophysical properties of ductile La ₂ CuMnO ₆ double perovskite

Mir

Gupta

2019

Int J Energy Res

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Summary For first time, the magneto‐electronic structure with thermoelectric and mechanical properties of lanthanum‐based double perovskite La2CuMnO6 are investigated, using first‐principle methods. Generalized gradient approximation and modified Becke‐Jhonson potentials are integrated to figure out exchange‐correlation potential. The alloy stabilizes in cubic structure with ferromagnetic nature and determined structural parameters are consistent with experimental results. The band profile reveals the half‐metallic character, which is further confirmed by calculated electronic conductivities of up and down spin channels. The effect of pressure on the structural and electronic profile is demonstrated here. The analysis of the transport properties portrays that the highest value of 0.39 is achieved for figure of merit at higher temperatures. The mechanical stability of La2CuMnO6 is established, by determination of elastic constants. The calculated elastic parameters specify the ductile behavior of alloy with high melting temperature. The efficient thermoelectric parameters with half‐metallic and ductile character suggest the likelihood of applications of alloy to design hard spintronic devices or potential thermoelectric materials.

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“…Lead perovskite materials have drawn significant attention of researchers because of the high ability to convert the energy from the sun to electricity as compared to silicon materials. In the other fields of research, the perovskites have been widely applied in electrodes [15], high temperature superconductors [16], wearable electronics [17], optoelectronics (sensors, LEDs) [16,18], fuel cells and as oxygen carriers [19,20] and thermoelectric materials [21]. The toxicity issue of lead among other issues has been a challenge in commercializing the lead perovskites and so banned from numerous technical applications in many countries [13,22].…”

Section: Introductionmentioning

confidence: 99%

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

et al. 2020

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Lead-free perovskites have drawn much attention of researchers in the field of electronics and photovoltaics due to the toxicity issue of the lead halide perovskites. The methylammonium tin iodide CH 3 NH 3 SnI 3 amongst others has become a viable alternative due to its eco-friendliness, as well as narrower bandgap and its wider visible absorption spectrum. In this study different theoretical approaches were employed in investigating the structural, electronic and thermodynamic properties of the orthorhombic phase (O-phase) of the CH 3 NH 3 SnI 3 perovskite. By using the first-principle calculations with the density functional theory, a direct bandgap was determined at gamma symmetry points with three exchangecorrelation functionals: PBE 1.12 eV, PBEsol 0.98 eV, and LDA 0.46 eV. Based on the comparison of lattice constants and bandgaps with the experimental values, the best performance resulted from PBE. The decomposition of the CH 3 NH 3 SnI 3 perovskite into solid state products, CH 3 NH 3 I and SnI 2 , was considered; the enthalpy of the reaction Δ r H° (0 K) = 37 kJ mol −1 and enthalpy of formation of the O-phase perovskite Δ f H° (CH 3 NH 3 SnI 3 , 0 K) = − 390 kJ mol −1 were evaluated, indicating the stability of the O-phase CH 3 NH 3 SnI 3 at low temperature, in agreement with experimental findings.

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Investigation of structural, magneto‐electronic, and thermoelectric response of ductile SnAlO₃ from high‐throughput DFT calculations

Cited by 43 publications

References 38 publications

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na ₃ OCl): An ab initio study

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na ₃ OCl): An ab initio study

Understanding the origin of half‐metallicity and thermophysical properties of ductile La ₂ CuMnO ₆ double perovskite

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

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Investigation of structural, magneto‐electronic, and thermoelectric response of ductile SnAlO3 from high‐throughput DFT calculations

Cited by 43 publications

References 38 publications

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na 3 OCl): An ab initio study

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na 3 OCl): An ab initio study

Understanding the origin of half‐metallicity and thermophysical properties of ductile La 2 CuMnO 6 double perovskite

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

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Investigation of structural, magneto‐electronic, and thermoelectric response of ductile SnAlO₃ from high‐throughput DFT calculations

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na ₃ OCl): An ab initio study

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na ₃ OCl): An ab initio study

Understanding the origin of half‐metallicity and thermophysical properties of ductile La ₂ CuMnO ₆ double perovskite