The first principle calculations of magnetic and thermoelectric properties of Ba2CeCoO6 with GGA and mBJ approximations

Anissa, Besbes; Djelti, R.; Bestani, Benaouda

doi:10.1016/j.cocom.2019.e00380

Cited by 14 publications

(4 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Moreover, S for Cs 2 XInCl 6 (X = Ag, Na) is computed by utilizing the relation. [ 77 ] S value decays from 247 to 180 μV K −1 as temperature increases from 100 to 800 K (see Figure 7b) for Cs 2 NaInCl 6 . S values in this investigation are positive, which indicates the p‐type materials, and the holes are majority charge carriers in the materials.…”

Section: Resultsmentioning

confidence: 96%

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites

Arshad,

Aldaghfag,

Saleem

et al. 2023

Physica Status Solidi (b)

View full text Add to dashboard Cite

Herein, the optoelectronic, structural, thermoelectric and elastic features of halide double perovskites (HDPs) Cs2XInCl6(X=Ag, Na) are examined by using full‐potential linearized augmented plane wave (FP‐LAPW) technique. The Generalized Gradient Approximation (GGA) and Tran‐Blaha modified Becke‐Johnson (TB‐mBJ) potential is employed to figure out the features of mentioned compounds. The computed values of direct band‐gaps (Eg) for Cs2AgInCl6 and Cs2NaInCl6 compounds are 2.52 and 5.24 eV, correspondingly. The stability of perovskites is confirmed in terms of formation energy ΔHf, tolerance factor (τ) and octahedral factor. Furthermore, optical properties analysis demonstrates that studied compound exhibit conductivity and absorptivity across a broad range of incident photon energy with minimum R(ω). Moreover, outcomes of elastic parameters display isotropic and ductile nature for both materials. Thermoelectric (TE) properties like thermal conductivity (k/τ), power factor (PF), electrical conductivity (σ/τ) and Seebeck coefficient (S) are also calculated by utilizing BoltzTrap code. Cs2NaInCl6 attained the maximum value of ZT (0.76) with PF of 0.42. Computed TE and optical parameters indicate that Cs2XInCl6(X=Ag, Na) are promising for usages in solar absorbing and energy conversion devices.This article is protected by copyright. All rights reserved.

show abstract

Section: Resultsmentioning

confidence: 96%

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites

Arshad,

Aldaghfag,

Saleem

et al. 2023

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

“…By comparing the results on S with those reported for Ba2CeCoO6, we found that the maximum value of S ( S max ) in our systems (lies in the range of 0.03–198.1 V K −1 ) is higher than that found in Ba 2 CeCoO 6 . [ 64 ] Moreover, the measured Seebeck coefficient value of 920 ± 91 μV K −1 for CH 3 NH 3 PbI 3 (MAPbI 3 ) perovskite single crystal at room temperature (297 K) is higher than that (820 and/or ≈300 μV K −1 ) of the crystal facets made with a slow solvent evaporation method. [ 65 ] Physically speaking, the sign and magnitude of the Seebeck coefficient can be understood as being given by the entropy per unit charge carried by electrical currents in the material under focus.…”

Section: Resultsmentioning

confidence: 99%

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba₂LuTaO₆ from Spin‐Polarized Calculations

Berri

Attallah

Bouarissa

et al. 2020

Physica Status Solidi (b)

View full text Add to dashboard Cite

Based on the density‐functional theory, the first‐principles spin‐polarized calculations of the electronic structure and thermoelectric characteristics of Ba2LuTa0.75TM0.25O6 are presented. The results show that Ba2LuTa0.75(Co and Cr)0.25O6 materials exhibit a complete half‐metallic (HM) characteristic with a total spin moment of 2.00 and 1.00 μB and an HM flip gap of (Eg↑ = 0.22 eV) and (Eg↓ = 0.51 eV), respectively, whereas Ba2LuTa0.75(Fe and Mn)0.25O6 materials exhibit a metallic behavior. The prediction of HM ferromagnetism with spin polarization makes these materials a good candidate for spintronics applications. Moreover, thermoelectric properties of the materials under focus are examined and discussed using a transport quasi‐classical theory.

show abstract

“…On behalf of these elastic constants, the mechanical parameters such as Young's modulus (Y), shear modulus (G), and Poisson's ratio (ν) for both AcCrO 3 and AcFeO 3 are calculated and presented in table 2. For cubic systems [52,53], the mechanical stability criteria [31,32] are…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…Waqas et al [25] investigated the Ti and Zr-based perovskites having large bandgaps and identified the photocatalysts appropriate for hydrogen production with low computational cost. Many perovskites, including A 3 SnO (A= Ca, Sr, Ba) [26], RbTaO 3 [27], CsMgCl 3 & CsMgBr 3 [28], Ba 2 InTaO 6 [29], Sr 2 FeReO 6 & Ba 2 FeReO 6 [30], CsPbI 3 [31], Ba 2 CeCoO 6 [32] have been investigated and reported good for optoelectronic devices and thermoelectric generators. Perovskite oxidex (ABO 3 ) have been the subject of numerous studies due to their unique properties and potential applications.…”

Section: Introductionmentioning

confidence: 99%

Physical properties of elastically and thermodynamically stable magnetic AcXO₃ (X = Cr, Fe) perovskite oxides: a DFT investigation

et al. 2023

View full text Add to dashboard Cite

Spin-polarized calculations of mechanical, electronic structure, phonon, optical and magnetic properties of AcXO3 (X= Cr, Fe) perovskite oxides (POs) has been computed using the full-potential linearized augmented plane wave method. The modified Becke Johnson (mBJ) approximation has been utilized for exchange-correlation potential and implemented in the WIEN2k code. The negative values of formation energy and the positive frequencies of the phonon modes show the stability of studied perovskite oxides. The mechanical stability is confirmed through the elastic parameters such as shear modulus (G), Bulk modulus (B), Poisson ratio (ν) and Cauchy pressure. The semiconductor nature with an indirect bandgap is observed for both compounds in both spin channels. The computed electron density contour plot describes the bonding nature of both compounds. The magnetic moments are calculated, which show the major involvement of Fe and Cr atoms in the overall magnetism of studied compounds. The optical response is also evaluated, showing the maximum absorption in the ultraviolet region. The overall analysis of the calculated properties shows that the studied oxide perovskites are suitable for spintronic and optoelectronic applications.

show abstract

The first principle calculations of magnetic and thermoelectric properties of Ba2CeCoO6 with GGA and mBJ approximations

Cited by 14 publications

References 36 publications

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba₂LuTaO₆ from Spin‐Polarized Calculations

Physical properties of elastically and thermodynamically stable magnetic AcXO₃ (X = Cr, Fe) perovskite oxides: a DFT investigation

Contact Info

Product

Resources

About

The first principle calculations of magnetic and thermoelectric properties of Ba2CeCoO6 with GGA and mBJ approximations

Cited by 14 publications

References 36 publications

Electronic, optical and thermoelectric properties of Cs2XInCl6 (X = Ag, Na) halide double perovskites

Electronic, optical and thermoelectric properties of Cs2XInCl6 (X = Ag, Na) halide double perovskites

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba2LuTaO6 from Spin‐Polarized Calculations

Physical properties of elastically and thermodynamically stable magnetic AcXO3 (X = Cr, Fe) perovskite oxides: a DFT investigation

Contact Info

Product

Resources

About

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba₂LuTaO₆ from Spin‐Polarized Calculations

Physical properties of elastically and thermodynamically stable magnetic AcXO₃ (X = Cr, Fe) perovskite oxides: a DFT investigation