Electronic structure of cubic perovskite SnTaO3

Ali, Zahid; Ahmad, Iftikhar; Khan, Imad; Amin, B.

doi:10.1016/j.intermet.2012.08.001

Cited by 57 publications

(34 citation statements)

References 24 publications

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“…Materials with positive Cauchy pressure are considered to have metallic bond, whereas negative Cauchy pressure means bond is angular in character [39]. The calculated Cauchy pressures for CaTaO 3, SrTaO 3 and BaTaO 3 are positive, which confirm their ductile nature. According to the Pugh's ratio, the high B/G ratio is associated with the ductile and the low ratio is associated with the brittle nature of the materials.…”

Section: Mechanical Propertiesmentioning

confidence: 88%

“…At 150 K CaTaO 3 and BaTaO 3 posses high conductivity of the order of 4 Â 10 22 (ohm.m) À1 /sec, while the conductivity of SrTaO 3 is 0.35 Â 10 22 (ohm.m) À1 /sec. The electrical conductivity of CaTaO 3 and BaTaO 3 decreases exponentially as temperature increases; whereas this decrease for SrTaO 3 is almost linear. All the three compounds show significant electrical conductivity up to 400 K SrRuO 3 has been investigated as an electrode material because of its metallic character [42] and has electrical resistivity of the order of 2 Â 10 À4 U cm [11].…”

Section: Electronic Properties and Density Of Statesmentioning

confidence: 95%

“…6. The anti-ferromagnetic configuration is calculated by accounting it in double cell one Ta is being spin up ([) and the other is spin down (Y) states, while for ferromagnetism the spins are parallel like our previous work [3,5]. The ground state energies curves for all the three compounds are plotted in Fig.…”

Section: Magnetic Propertiesmentioning

confidence: 97%

“…The volume of each compound is optimized like in our previous work [3,4]. From the ground state volumes the equilibrium lattice constants (a o ) and ground state energies (E 0 ) for all the materials are evaluated.…”

Section: Structural Propertiesmentioning

confidence: 99%

“…Ta based cubic oxides like CaTaO 3 , SrTaO 3 and BaTaO 3 are interesting compounds of the perovskite family. The cubic structure of CaTaO 3 is reported by Gasperin [12].…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba)

Ali

Khan

Ahmad

et al. 2015

Materials Chemistry and Physics

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Section: Mechanical Propertiesmentioning

confidence: 88%

Section: Electronic Properties and Density Of Statesmentioning

confidence: 95%

Section: Magnetic Propertiesmentioning

confidence: 97%

Section: Structural Propertiesmentioning

confidence: 99%

“…Ta based cubic oxides like CaTaO 3 , SrTaO 3 and BaTaO 3 are interesting compounds of the perovskite family. The cubic structure of CaTaO 3 is reported by Gasperin [12].…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba)

Ali

Khan

Ahmad

et al. 2015

Materials Chemistry and Physics

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

Khandy

Gupta

2017

Int J of Quantum Chemistry

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Successfully optimized calculations for the stability of SnAlO3 perovskite in its paramagnetic phase and various structural parameters have been figured out in this study. Structural stability and ductile character is reflected from the calculated elastic constants and mechanical properties. Moreover, the melting temperature of the present material has also been calculated. We have discussed in detail, the ground state electronic band structure and paramagnetic character. In addition, the Boltzmann's transport theory has been employed to obtain the Seebeck, electrical and thermal conductivity coefficients so as to manifest the thermoelectric response of the material. Remarkably, the observed high electrical conductivity in inclusion of metallicity and paramagnetic nature is a characteristic of perovskite type electrode materials. The above discussed material properties suggest the possible application of this compound as an efficient electrode material.

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Mechanical, electronic, and optoelectronic properties of RE³⁺MoN₃ (RE³⁺ = La, Ce, Nd, Pr, Sm) perovskites

Sohail,

Muhammad,

Khesro

et al. 2023

Int J of Quantum Chemistry

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The electronic structure, mechanical, and optical properties of RE3+MoN3 (RE3+ = La, Ce, Pr, Nd, Sm) perovskites were calculated by the Full Potential method (FP‐LAPW) based on density functional theory. The unit cell structure (space group ) was optimized using the PBE‐GGA functional. Furthermore, the calculated tolerance factor is found in the permissible range for a cubic perovskite. Elastic properties of these compounds confirm the mechanical stability, anisotropic, ductile, metallic, stiffer, and rigid nature. The electronic structure calculations were then performed using the mBJ functional followed by hybrid functional & Hubbard correction U. The electron charge density plots revealed ionic and covalent bonding in RE3+MoN3. The total density of states and band structure calculations display metallic behavior for the RE3+MoN3 compounds. Maximum refractive index (4.8), reflectivity (.72), and optical conductivity (8.21) were obtained for LaMoN3 perovskites. Different optical properties have been calculated; therefore, we anticipate the identification of highly useful optoelectronic applications.

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Electronic structure of cubic perovskite SnTaO3

Cited by 57 publications

References 24 publications

Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba)

Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba)

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

Mechanical, electronic, and optoelectronic properties of RE³⁺MoN₃ (RE³⁺ = La, Ce, Nd, Pr, Sm) perovskites

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Electronic structure of cubic perovskite SnTaO3

Cited by 57 publications

References 24 publications

Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba)

Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba)

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

Mechanical, electronic, and optoelectronic properties of RE3+MoN3 (RE3+ = La, Ce, Nd, Pr, Sm) perovskites

Contact Info

Product

Resources

About

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

Mechanical, electronic, and optoelectronic properties of RE³⁺MoN₃ (RE³⁺ = La, Ce, Nd, Pr, Sm) perovskites