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

Ali, Zahid; Khan, Imad; Ahmad, Iftikhar; Khan, Mithun; Jalali-Asadabadi, S.

doi:10.1016/j.matchemphys.2015.05.072

Cited by 41 publications

(15 citation statements)

References 37 publications

(49 reference statements)

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“…Since, all the constituent atoms Sn, Al, and O are paramagnetic in their native states; therefore, their overall contribution also favors the same. Such type of results have earlier been reported for SnTaO 3 , PbTaO 3 , and MTaO 3 (M = Ca, Sr, and Ba) …”

Section: Resultssupporting

confidence: 85%

“…However, a pseudo gap above the Fermi level in the band structure and DOS is observed. Such type of behavior has also been found in the metallic materials like SnTaO 3 , PbTaO 3 , and MTaO 3 (M = Ca, Sr, and Ba)] . Thus, the observed band structure and DOS clearly demonstrate the present material as metallic.…”

Section: Resultssupporting

confidence: 78%

“…Hence, the obtained value of tolerance factor mentioned in Table falls in the cubic range of 0.9–1.0 and is well accepted empirical parameter to assign the stable cubic structure for the present perovskite . Later on, the theoretical value of lattice constant was calculated empirically using the formula given below

a_{0} = α + β true(r_{Sn} + r_{O}) + γ (r_{Al} + r_{O} true)

where, α (.06741), β (0.4905), and γ (1.2921) are constants, r Sn is the ionic radii of Sn(1.10 Å), r Al is the ionic radius of Al (0.535 Å) and r O is the ionic radius of O (1.35 Å).…”

Section: Resultsmentioning

confidence: 88%

“…Also, the computed equilibrium lattice parameters are given in Table . The assumed cubic Pm‐3m crystal structure is preferred/favored by the tolerance factor ( t ) which is calculated from the average bond lengths using the equation mentioned elsewhere . Materials with t = 0.9–1.0 have an ideal cubic structure while as t in the range 0.71–0.9 results in an Orthorhombic or Rhombohedral structure.…”

Section: Resultsmentioning

confidence: 99%

“…Post‐DFT treatment within the framework of Boltzmann theory has been employed to calculate magnetic susceptibility data to expose the stable magnetic ground state. Curie–Weiss law expects a zero value of Curie–Weiss constant ( T θ ) for paramagnetic interaction, while as it has a positive value for ferromagnetic and negative for antiferromagnetic interactions. The magnetic susceptibility curve and its reciprocal as shown in Figure reflect the zero value of T θ .…”

Section: Resultsmentioning

confidence: 99%

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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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Section: Resultssupporting

confidence: 85%

Section: Resultssupporting

confidence: 78%

a_{0} = α + β true(r_{Sn} + r_{O}) + γ (r_{Al} + r_{O} true)

where, α (.06741), β (0.4905), and γ (1.2921) are constants, r Sn is the ionic radii of Sn(1.10 Å), r Al is the ionic radius of Al (0.535 Å) and r O is the ionic radius of O (1.35 Å).…”