Screened-exchange electronic structures and thermodynamic properties of the cubic perovskite BiAlO3

Poopanya, Piyawong; Yangthaisong, A.

doi:10.1016/j.physb.2013.03.014

Cited by 8 publications

(3 citation statements)

References 24 publications

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“…The direct gap at X is larger but trend is the same as in case of indirect one. In case of BiAlO 3 the indirect band gap obtained within TB-mBJ (2.47 eV) is smaller than calculated by using screened-exchange hybrid functional (3.43 eV) [18]. The valence bandwidth for compounds in GGA are 7.71, 8.34, 7.24, and 5.00 eV for BiAlO 3 , BiGaO 3 , BiInO 3 , and BiScO 3 , respectively.…”

Section: Resultsmentioning

confidence: 63%

Electronic Structure of the Cubic Perovskites BiMO_3 (M = Al, Ga, In, Sc)

Kaczkowski

Jezierski

2013

Acta Phys. Pol. A

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The electronic structure of four cubic perovskites were calculated by using density functional theory. For electronic structure calculations standard generalized gradient approximation and semilocal TranBlaha modied BeckeJohnson potential were used. Nonlocal hybrid HeydScuseriaErnzerhof functional was used to obtain lattice constants and bulk moduli. Standard generalized gradient approximation results are in good agreement with previous calculations but the band gap calculated within TB-mBJ are signically larger for all compounds.For BiAlO3 this values are: 1.49 eV (GGA) and 2.47 eV (TB-mBJ), BiGaO3: 1.23 eV (GGA) and 2.12 (TB-mBJ), BiInO3: 0.06 eV (GGA) and 0.83 eV (TB-mBJ), BiScO3: 0.70 eV (GGA) and 1.38 eV (TB-mBJ).

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Section: Resultsmentioning

confidence: 63%

Electronic Structure of the Cubic Perovskites BiMO_3 (M = Al, Ga, In, Sc)

Kaczkowski

Jezierski

2013

Acta Phys. Pol. A

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“…“X” represents an anion with a halide (Br, I, Cl) or oxide nature and makes a bond with A and B atoms. , Compounds such as BiMO 3 , where M is nonmagnetic (M = Ga, In, Al, Sc), have attracted a lot of attention, and they are considered as possible replacements for lead-based compounds. , Bismuth-based compounds possess lead-free piezoelectric properties, without any toxicity. − Polarization in these compounds is due to hybridization of the 6p orbital of Bi and the 2p orbital of O. Therefore, Bi-based compounds have appealed to great research interest. , …”

Section: Introductionmentioning

confidence: 99%

“…Therefore, Bi-based compounds have appealed to great research interest. 10,11 Bismuth aluminate (BiAlO 3 ) is one of the oxide perovskites which mainly crystallize in the noncentrosymmetric space group R3c, experimentally manufactured through elevated temperature and pressure techniques. 12,13 imental and theoretical studies have examined BiAlO 3 for various applications.…”

Section: Introductionmentioning

confidence: 99%

Oxynitride Perovskite: Computational Approach to Correlate Structural, Electronic, and Optical Properties of c-BiAlO₃/N₃

Naeem

Rizwan

Bakhtawar

et al. 2022

ACS Appl. Electron. Mater.

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A detailed theoretical study is carried out to explore the effects of oxynitrides while considering cubic bismuth aluminate with different concentrations of nitrogen from x = 0 to x = 3. This report evaluates the structural, total, and partial densities of states (TDOS/PDOS), modification in the electronic band gap, and optical properties due to the inclusion of nitrogen based on the ab-initio method with generalized gradient approximation (GGA) as implemented in CAmbridge Serial Total Energy Package (CASTEP). All the structural parameters of BiAlO3 agree well with earlier reported values. A change in the perfect cubic structure of BiAlN3 is observed for 100% nitrogen substitution. Pure BiAlO3 is found to have an indirect band gap of 1.487 eV along with the high symmetry points between the 2p orbital of O and the 6p orbital of Bi. Reduction in band gap is reported with increasing concentration of N, due to which the material tends to behave like a conductor at a point and then the electronic band gap begins to increase as the impurity concentration increase passes this point, mainly as a consequence of the nonlinear band gap dependence on the composition of the material. A density of state (DOS) study concludes the existence of covalent bonding between O–Bi and O–Al with strong hybridization. There is an increase in the contribution of these orbitals informing energy states as the nitrogen atoms successively add up in the material BiAlO3–x N x . The BiAlN3 compound, having a perfect cubic structure, is reported here for the first time. Numerous optical characteristics have been studied comparatively at different concentrations of N, with the report that BiAlN3 has a higher value of the refractive index than bismuth aluminate, with amended optical behavior. The trend of these optical properties with respect to nitrogen concentration is also demonstrated. We propose this cubic phase of BiAlN3 as a potential material for optoelectronic applications.

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First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite

et al. 2018

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Screened-exchange electronic structures and thermodynamic properties of the cubic perovskite BiAlO3

Cited by 8 publications

References 24 publications

Electronic Structure of the Cubic Perovskites BiMO_3 (M = Al, Ga, In, Sc)

Electronic Structure of the Cubic Perovskites BiMO_3 (M = Al, Ga, In, Sc)

Oxynitride Perovskite: Computational Approach to Correlate Structural, Electronic, and Optical Properties of c-BiAlO₃/N₃

First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite

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Screened-exchange electronic structures and thermodynamic properties of the cubic perovskite BiAlO3

Cited by 8 publications

References 24 publications

Electronic Structure of the Cubic Perovskites BiMO_3 (M = Al, Ga, In, Sc)

Electronic Structure of the Cubic Perovskites BiMO_3 (M = Al, Ga, In, Sc)

Oxynitride Perovskite: Computational Approach to Correlate Structural, Electronic, and Optical Properties of c-BiAlO3/N3

First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite

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Oxynitride Perovskite: Computational Approach to Correlate Structural, Electronic, and Optical Properties of c-BiAlO₃/N₃