New superconductor (Na 0.25 K 0.45 ) Ba 3 Bi 4 O 12 : A first-principles study

Ali, Manzar; Aftabuzzaman, M.; Roknuzzaman, M.; Rayhan, M. A.; Parvin, F.; Ali, Mohammad; Rubel, M. H. K.; Islam, A. K. M. A.

doi:10.1016/j.physc.2014.08.010

Cited by 24 publications

(15 citation statements)

References 36 publications

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“…The lowest and highest values of estimated Peierls stress are 0.990 and 2.489 GPa for MgVO 3 and BaVO 3 , respectively. The σ p values of BaVO 3 , SrVO 3 , and CaVO 3 are comparable to the reported double cubic perovskite (Na 0.25 K 0.45 )Ba 3 Bi 4 O 12 , whereas the σ p value of MgVO 3 is comparable to the reported simple cubic perovskite (Ba 0.62 K 0.38 )(Bi 0.92 Mg 0.08 ) 4 O 12 . The calculated values of σ p for AVO 3 compounds can also be compared with several inverse perovskites Sc 3 InX (X = B, C, and N) with σ p values ranging from 3.06 to 5.31 GPa and those of MAX phases Y 2 AlC (Y = Nb, Ta, V, Cr, and Ti) ranging from 0.74 to 0.98 GPa .…”

Section: Results and Discussionsupporting

confidence: 75%

Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO₃ (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights

et al. 2022

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The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical properties of ferromagnetic AVO 3 (A = Ba, Sr, Ca, and Mg) have been investigated by first-principles calculations within the GGA+ U formalism based on density functional theory. The optimized structural parameters are in good agreement with the available experimental results that evaluate the reliability of our calculations. The cell and mechanical stability is discussed using the formation energy and Born stability criteria, respectively. The mechanical behaviors of AVO 3 are discussed on the basis of the results of elastic constants, elastic moduli, Peierls stress, and Vickers hardness. The nature of the ductile–brittle transition of AVO 3 compounds was confirmed by the values of Pugh’s ratio, Poisson’s ratio, and Cauchy pressure. The electronic band structures, as well as density of states, reveal the half-metallic behavior of BaVO 3 and SrVO 3 . However, CaVO 3 and MgVO 3 exhibit spin-gapless and magnetic semiconductor characteristics, respectively. The microscopic origin of the transition from the half-metallic to semiconductor nature of AVO 3 is rationalized using electronic properties. The presence of covalent, ionic, and metallic bonds in AVO 3 compounds is found by the analysis of bonding properties. The single-band nature of half-metallic AVO 3 is seen by observing hole-like Fermi surfaces in this study. Furthermore, the various thermodynamic and optical properties are calculated and analyzed. The refractive index suggests that AVO 3 could be a potential candidate for applications to high-density optical data storage devices.

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Section: Results and Discussionsupporting

confidence: 75%

Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO₃ (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights

et al. 2022

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“…The successful synthesis of these pentavalent bismuthates led to the preparation of mixed-valent bismuth oxide based simple , and double perovskite − superconductors by hydrothermal reactions. Several authors have performed first-principle studies of these superconductors to demonstrate their metallicity and other properties. Later, the hydrothermal synthesis of a new Bi/Pb-based (Ba 0.82 K 0.18 )(Bi 0.53 Pb 0.47 )O 3 simple perovskite superconductor inspired the search for other new bismuth oxide perovskite materials with improved superconducting properties by this method.…”

Section: Introductionmentioning

confidence: 99%

Hydrothermal Synthesis, Structure, and Superconductivity of Simple Cubic Perovskite (Ba_0.62K_0.38)(Bi_0.92Mg_0.08)O₃ with T_c ∼ 30 K

et al. 2017

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We have synthesized a new superconducting perovskite bismuth oxide by a facile hydrothermal route at 220 °C. The choice of starting materials, their mixing ratios, and the hydrothermal reaction temperature was crucial for obtaining products with superior superconducting properties. The structure of the powder sample was investigated using laboratory X-ray diffraction, high-resolution synchrotron X-ray diffraction (SXRD) data, and electron diffraction (ED) patterns [transmission electron microscopy (TEM) analysis]. The refinement of SXRD data confirmed a simple perovskite-type structure with a cubic cell of a = 4.27864(2) Å [space group Pm3̅m (No. 221)]. Elemental analysis detected magnesium in the final products, and a refinement based on SXRD and inductively coupled plasma data yielded an ideal undistorted simple cubic perovskite-type structure, with the chemical composition (BaK)(BiMg)O. ED patterns also confirmed the simple cubic perovskite structure; the cube-shaped microstructures and compositional homogeneity on the nanoscale were verified by scanning electron microscopy and TEM analyses, respectively. The fabricated compound exhibited a large shielding volume fraction of about 98% with a maximum T of ∼30 K, which was supported by the measured bismuth valence as well. Its electrical resistivity dropped at ∼21 K, and zero resistivity was observed below 7 K. The compound underwent thermal decomposition above 400 °C. Finally, the calculated band structure showed a metallic behavior for this hydrothermally synthesized bismuth oxide.

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“…Recapitulate, there is possibility to increase the thermal conductivity by increasing the Debye temperature at high pressure. In short, thermal vibration of simple cubic perovskite XInO 3 (X = As Sb) can be changed by varying the pressure and temperature in similar behavior as studied by scientist regarding semiconductor 57,58 . We examined the bulk modulus and Debye temperature values for both compound at P = 0 and T = 0 are approximately 124.6 GPa, 137 GPa and 497 K, 488 K, respectively.…”

Section: Resultsmentioning

confidence: 98%

Exploration of structural, electronic, optical, mechanical, thermoelectric, and thermodynamic properties of XInO ₃ (X = As, Sb) compounds for energy harvesting applications

Manzoor

Iqbal

Sharma

et al. 2022

Intl J of Energy Research

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New superconductor (Na 0.25 K 0.45 ) Ba 3 Bi 4 O 12 : A first-principles study

Cited by 24 publications

References 36 publications

Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO₃ (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights

Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO₃ (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights

Hydrothermal Synthesis, Structure, and Superconductivity of Simple Cubic Perovskite (Ba_0.62K_0.38)(Bi_0.92Mg_0.08)O₃ with T_c ∼ 30 K

Exploration of structural, electronic, optical, mechanical, thermoelectric, and thermodynamic properties of XInO ₃ (X = As, Sb) compounds for energy harvesting applications

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New superconductor (Na 0.25 K 0.45 ) Ba 3 Bi 4 O 12 : A first-principles study

Cited by 24 publications

References 36 publications

Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO3 (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights

Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO3 (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights

Hydrothermal Synthesis, Structure, and Superconductivity of Simple Cubic Perovskite (Ba0.62K0.38)(Bi0.92Mg0.08)O3 with Tc ∼ 30 K

Exploration of structural, electronic, optical, mechanical, thermoelectric, and thermodynamic properties of XInO 3 (X = As, Sb) compounds for energy harvesting applications

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Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO₃ (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights

Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO₃ (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights

Hydrothermal Synthesis, Structure, and Superconductivity of Simple Cubic Perovskite (Ba_0.62K_0.38)(Bi_0.92Mg_0.08)O₃ with T_c ∼ 30 K

Exploration of structural, electronic, optical, mechanical, thermoelectric, and thermodynamic properties of XInO ₃ (X = As, Sb) compounds for energy harvesting applications