Repercussion of pressure on thermodynamic, optoelectronic, thermoelectric and magneto-elastic rectitude of cubic LaFeO3: Quantum DFT perspective

Tariq, Saad; Mubarak, A. A.; Hamioud, Farida; Zahra, Sarwat; Kanwal, Bushra; Afzal, Qadeer

doi:10.1016/j.jallcom.2020.154600

Cited by 29 publications

(16 citation statements)

References 27 publications

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“…These values are found to be higher than that computed previously for LaFeO 3 . [ 36 ] The calculated ε 1 (0) values are directly and indirectly proportional to the induced pressure and band gap, respectively, which agree with Penn's model. The ε 1 ( ω ) is sharply decreased beyond ε 1 (0), and its value becomes negative in the energy region of 0.34 to 1.51 eV under 0 GPa, 0.39 to 1.76 eV under 20 GPa, 0.42 to 1.83 eV under 40 GPa, 0.48 to 1.95 eV under 60 GPa, and 0.52 to 2.05 eV under 80 GPa.…”

Section: Resultssupporting

confidence: 81%

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

Mubarak

Tariq

2020

Int J of Quantum Chemistry

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In this article, we have presented structural, electronic, magnetic, mechanical, and optical attributes of SmFeO3 under pressure up to 80 GPa. These aforesaid properties are investigated by using state‐of‐the‐art density functional theory. The structural stability of the compound has been tested using the tolerance factor, enthalpy of formation, and elastic stability criteria of the elastic constants. Electronic band structure, the density of states, high magnetic moment, and Fermi surface analysis affirms the ferromagnetic nature of the studied compound throughout the pressure. We expect piezoelectric phenomena of the compound to be between 20 and 40 GPa pressure due to the increasing internal strain parameter with pressure. Moreover, the polarizing nature of the material is pressure‐dependent, which seems to decrease with an increase in pressure, while the minimum thermal conductivity of the compound is observed to be maximum along (110) direction, which increases with an increase in pressure. Our results suggested that the studied compound could be useful in the spintronic industry, in pressure‐dependent fast memory storage devices, and in piezoelectric sensors.

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Section: Resultssupporting

confidence: 81%

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

Mubarak

Tariq

2020

Int J of Quantum Chemistry

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“…The doping Cr and Ti atoms in the LaFeO 3 compound increases S max of LaFeO 3 (2.27 × 10 3 µV K −1 at 60 K). [23] This increase allows us to predict that this doping enhances the thermoelectric properties of temperature (300 K) is found at about 7.25 × 10 15 and 9.84 × 10 14 Ω −1 (ms) −1 for LaFe 0.5 Cr 0.5 O 3 and LaFe 0.5 Ti 0.5 O 3 , respectively. The relation between the electronic and thermal conductivity is depicted by Wiedemann-Franz law ( e = L T).…”

Section: Thermoelectric Propertiesmentioning

confidence: 80%

“…The doping Cr and Ti atoms in the LaFeO 3 compound increases S max of LaFeO 3 (2.27 × 10 3 µV K −1 at 60 K). [ 23 ] This increase allows us to predict that this doping enhances the thermoelectric properties of LaFeO 3 . The calculated thermoelectric figure of merit ( ZT ) of LaFe 0.5 Cr 0.5 O 3 and LaFe 0.5 Ti 0.5 O 3 is found in unity.…”

Section: Resultsmentioning

confidence: 99%

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Evincing Structural, Electronic, and Magnetic Attributes of LaFe_0.5A_0.5O₃ (A = Co, Cr, and Ti): DFT‐GGA Recapitulation

Tariq

Mubarak

Mahmood

et al. 2020

Crystal Research and Technology

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In this article, density functional theory studies are being performed on LaFe0.5A0.5O3 (A = Co, Cr, and Ti) (LFAO). The structural stability of LFAO is inspected using ground state optimization, and enthalpy of formation. The results unveil that LFAO is a ferromagnetic half metallic compound. The calculated magnetic moments, Curie temperature, and electronic band gap are found to change with substitution atoms. All these attributes are explained in detail using DOS and Fermi surface analysis. The results match well with the available literature. The Seebeck coefficient, electrical and thermal conductivity with respect to a time constant are computed using BoltzTrap code. The present dopant compounds show p‐type character with a hole charge carrier. It is expected that studied compounds can be useful for novel spintronic and thermoelectric applications.

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“… 31 Moreover, C 44 (SmMnO 3 ) > C 44 (EuMnO 3 ) indicates that SmMnO 3 perovskite possesses high resistance against this shear deformation along the [100] plane, making it a more stiff material. By means of C ij values, other mechanical constants including elastic anisotropy factor ( A ), Hill bulk modulus ( B ), Hill shear modulus ( G ), Young’s modulus ( E ), Cauchy’s pressure, Vickers hardness ( H V ), and Poisson’s ratio (υ) can be computed via the following equations 31 , 40 , 41 …”

Section: Resultsmentioning

confidence: 99%

Consequences of Tuning Rare-Earth RE³⁺-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite Perovskites REMnO₃ for Spintronics and Optoelectronics Applications

H.-E.

Alsobhi

2022

ACS Omega

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Both rare-earth SmMnO 3 and EuMnO 3 compounds that belong to transition-metal-based manganite perovskites REMnO 3 have been studied deeply in this paper. The structural, elastic, optoelectronic, magnetic, mechanical, and thermoelectronic properties of cubic SmMnO 3 and EuMnO 3 compounds have been computed using the full-potential linearized augmented plane-wave (FP-APLW) method in the frame of density functional theory (DFT). To compute the ground-state energy, the effect of exchange–correlation potential was treated via the application of generalized gradient approximation within Perdew, Burke, and Ernzerhof (PBE-GGA) plus its corrected method (GGA + U ). The spin-polarized results of band structures, density of states (DOS), and magnetic moments show that SmMnO 3 and EuMnO 3 have ferromagnetic half-metallic (FM-HM) behavior. Optical responses of dielectric function (ε(ω)) are explained by computing the real ε 1 (ω) and imaginary ε 2 (ω) parts of ε(ω), refractive index n (ω), extinction coefficient k (ω), absorption coefficient α(ω), optical conductivity σ(ω), reflectivity R (ω), and energy loss function L (ω) using GGA and GGA + U . Also, we computed and discussed the thermoelectronic properties of SmMnO 3 and EuMnO 3 , including Seebeck coefficient ( S ), holes and electrons charge carrier concentration ( n ), electrical conductivity (σ/τ), power factor ( S 2 σ/τ), figure of merit ( ZT ), thermal conductivity (κ), and specific heat capacity ( C V ), as a function of temperature ( T ), using GGA and GGA + U methods based on BoltzTrap scheme. The present results confirm the perfect mechanical and thermal stability of two perovskites which make SmMnO 3 and EuMnO 3 promising materials for spintronics, optoelectronics, high-temperature, and other related applications.

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Repercussion of pressure on thermodynamic, optoelectronic, thermoelectric and magneto-elastic rectitude of cubic LaFeO3: Quantum DFT perspective

Cited by 29 publications

References 27 publications

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

Evincing Structural, Electronic, and Magnetic Attributes of LaFe_0.5A_0.5O₃ (A = Co, Cr, and Ti): DFT‐GGA Recapitulation

Consequences of Tuning Rare-Earth RE³⁺-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite Perovskites REMnO₃ for Spintronics and Optoelectronics Applications

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Repercussion of pressure on thermodynamic, optoelectronic, thermoelectric and magneto-elastic rectitude of cubic LaFeO3: Quantum DFT perspective

Cited by 29 publications

References 27 publications

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO3: A DFT study

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO3: A DFT study

Evincing Structural, Electronic, and Magnetic Attributes of LaFe0.5A0.5O3 (A = Co, Cr, and Ti): DFT‐GGA Recapitulation

Consequences of Tuning Rare-Earth RE3+-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite Perovskites REMnO3 for Spintronics and Optoelectronics Applications

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Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

Influence of pressure on piezoelectric, polarizing, and magnetic nature of SmFeO₃: A DFT study

Evincing Structural, Electronic, and Magnetic Attributes of LaFe_0.5A_0.5O₃ (A = Co, Cr, and Ti): DFT‐GGA Recapitulation

Consequences of Tuning Rare-Earth RE³⁺-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite Perovskites REMnO₃ for Spintronics and Optoelectronics Applications