First principles calculations of structural, electronic, mechanical and thermoelectric properties of cubic ATiO3 (A= Be, Mg, Ca, Sr and Ba) perovskite oxide

Adewale, Akeem Adekunle; Chik, Abdullah; Adam, Tijjani; Yusuff, Olaniyi Kamil; Ayinde, Sabur Abiodun; Sanusi, Yekinni Kolawole

doi:10.1016/j.cocom.2021.e00562

Cited by 29 publications

(15 citation statements)

References 39 publications

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“…Here, we observed that the lattice constant is underestimated by LDA:CA functional and overestimated by GGA:PBE functional. Further, we compared the lattice constants with the previously reported values and available experimental values of MgTiO 3 and CaTiO 3 [32,[55][56][57][58], and found to be in good agreement. The change in ground-state energies (𝐸 0 ) of MZO perovskite corresponding to the lattice constants were depicted in Fig.…”

Section: Structural Propertiessupporting

confidence: 62%

“…The measure of octahedra tilting is given by the value of the tolerance factor (t). The ideal perovskite has a value of t in the range of 0.93-1.04 for cubic structure [32]. When t deviates from this range, it exhibits different structural configurations, such as tetragonal, orthorhombic, hexagonal, etc [11].…”

Section: Structural Propertiesmentioning

confidence: 99%

“…Lamichhane and Ravindra [31] have explored the comparative study of two exchangecorrelation functionals in alkaline-earth metal zirconate perovskites. In 2021, Adewale et al [32] have examined the structural, electronic, mechanical, and thermoelectric properties of cubic ATiO 3 (A = Be, Mg, Ca, Sr and Ba) perovskite and found all the materials are semiconductor except BeTiO 3 which is a metal. Likewise, Hasan et al [33] have extensively explored the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO 3 (A = Ba, Ca, Sr; B = Ce, Ti, Zr) perovskites and revealed that these compounds have potential in device applications.…”

Section: Introductionmentioning

confidence: 99%

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Structural, mechanical, electronic and optical properties of MgZnO3 perovskite: First-principles study

Lawati,

Neupane,

Chaudhary

et al. 2023

Journal of Physics and Chemistry of Solids

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Section: Structural Propertiessupporting

confidence: 62%

Section: Structural Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural, mechanical, electronic and optical properties of MgZnO3 perovskite: First-principles study

Lawati,

Neupane,

Chaudhary

et al. 2023

Journal of Physics and Chemistry of Solids

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“…i ε ∆ values are negative since the structures are subjected to hydrostatic pressure. Tolerance or Goldschmidt factor (t) can be defined as follows, 56 t P P P…”

Section: Structural Parametersmentioning

confidence: 99%

Effects of High Hydrostatic Pressure on the Structural, Electronic, and Elastic Properties, and Li-Ion Diffusion Barrier of Lithium Lanthanum Titanate Electrolytes: A DFT Study

Cervantes,

Antonio,

Rosas-Huerta

et al. 2023

J. Electrochem. Soc.

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Lithium lanthanum titanate perovskites (LLTO) are excellent solid electrolytes because of their good ionic conductivity and elasticity. Here, the effects of high hydrostatic pressure and the impact of the position of Li impurities on the structural, electronic, elastic, and Li-ion diffusion properties of LaTiO3 perovskite (LTO) and its LLTO substitutional solid solutions, were studied. Density-functional theory (DFT) and Hubbard-corrected local density approximation (LDA+U) were used. Due to hydrostatic pressure, the octahedral distortion of LTO, LLTO-layered (L), and -rock-salt (RS) electrolytes decreases, while it increases for the LLTO-columnar (C). On the other hand, the energy band gap (Eg) of LTO and LLTO-C decrease as hydrostatic pressure increases. For the LLTO-L, Eg increases with pressure. For the LLTO-RS, Eg decreases from zero to 20 GPa and increases from 20 to 30 GPa. Pugh’s criterion indicates that all systems are ductile regardless of applied pressure. Poisson’s ratio shows that bonds in the LTO are metallic, and LLTO-C is ionic-covalent. Likewise, LLTO-L and -RS electrolytes have a transition from ionic-covalent to metallic behavior, as pressure increases. Li-ion diffusion barriers of LLTO electrolytes increase with increasing hydrostatic pressure, indicating a decrease in Li ionic conductivity.

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“…As an emerging high-temperature oxide TE material, there is a limited body of experimental research available on the TE properties of CaTiO 3 . The reported TE properties of pristine CaTiO 3 are mainly obtained through theoretical calculations. − Attou et al predicted that the zT value of B-doped CaTiO 3 (B@Ca) can reach 0.56 at 800 K . Bak et al observed a n-p type transformation in the Seebeck coefficient of CaTiO 3 at high temperatures (1173–1323 K) under different oxygen partial pressures. , It indicates that the presence of oxygen vacancies can lead to an n -type conduction behavior.…”

Section: Introductionmentioning

confidence: 99%

Controlling Precipitation and Dopant Effects To Achieve Promising Thermoelectric Performance in CaTiO₃

Jiang

Zhang

et al. 2023

ACS Appl. Energy Mater.

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Manipulating microstructures is of considerable importance for controlling the transport of heat and charge. Herein, the microstructure of CaTiO 3 was controlled by adding Nb. Nb serves a dual purpose in the matrix by acting as a dopant, providing extra electrons, and as a phonon scatterer in the lattice. Additionally, it precipitates as a second phase in the Nb-doped CaTiO 3 matrix. Through this approach, we achieved significant enhancements in the power factor, which increased from 2.81 μW cm −1 K −2 in pristine CaTiO 3 to 7.67 μW cm −1 K −2 in CaTi 0.85 Nb 0.15 O 3 at 1031 K. Additionally, we observed a reduction in the lattice thermal conductivity from 2.61 W m −1 K −1 in pristine CaTiO 3 to 2.46 W m −1 K −1 in CaTi 0.85 Nb 0.15 O 3 at the same temperature. As a result, a noteworthy 180% improvement in the overall zT was achieved. Remarkably, the zT value of CaTi 0.9 Nb 0.1 O 3 in our work was found to be 88% higher than the values reported in the existing literature at 1031 K. This work provides a reference for optimizing the thermoelectric properties of CaTiO 3based materials by precipitating metal inclusions.

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First principles calculations of structural, electronic, mechanical and thermoelectric properties of cubic ATiO3 (A= Be, Mg, Ca, Sr and Ba) perovskite oxide

Cited by 29 publications

References 39 publications

Structural, mechanical, electronic and optical properties of MgZnO3 perovskite: First-principles study

Structural, mechanical, electronic and optical properties of MgZnO3 perovskite: First-principles study

Effects of High Hydrostatic Pressure on the Structural, Electronic, and Elastic Properties, and Li-Ion Diffusion Barrier of Lithium Lanthanum Titanate Electrolytes: A DFT Study

Controlling Precipitation and Dopant Effects To Achieve Promising Thermoelectric Performance in CaTiO₃

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First principles calculations of structural, electronic, mechanical and thermoelectric properties of cubic ATiO3 (A= Be, Mg, Ca, Sr and Ba) perovskite oxide

Cited by 29 publications

References 39 publications

Structural, mechanical, electronic and optical properties of MgZnO3 perovskite: First-principles study

Structural, mechanical, electronic and optical properties of MgZnO3 perovskite: First-principles study

Effects of High Hydrostatic Pressure on the Structural, Electronic, and Elastic Properties, and Li-Ion Diffusion Barrier of Lithium Lanthanum Titanate Electrolytes: A DFT Study

Controlling Precipitation and Dopant Effects To Achieve Promising Thermoelectric Performance in CaTiO3

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Controlling Precipitation and Dopant Effects To Achieve Promising Thermoelectric Performance in CaTiO₃