Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties

Mesquita, Weber Duarte; Jesus, Sabrina Rodrigues de; Oliveira, Márcia Rozenfeld Gomes de; Ribeiro, Rosane Aparecida; Santos, Maria Rita de Cássia; Godinho, Mário; Longo, E.; Gurgel, Maria Fernanda do Carmo

doi:10.1007/s00214-021-02723-2

Cited by 9 publications

(4 citation statements)

References 75 publications

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Section: Resultsmentioning

confidence: 96%

“…The lattice ionicity induced long-range electrostatic forces split E and A 1 modes into longitudinal (LO) and transverse (TO) components. 36 It is worth mentioning that the peak at 305 cm À1 is the signature of the tetragonal phase in the BST sample. In the other two samples, i.e., BSCT1 and BSCT2, we can clearly see that there is no peak around 305 cm À1 and also the intensity of the peak at 227 cm À1 (Fano type) has significantly decreased.…”

Section: Raman Spectroscopymentioning

confidence: 98%

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Spin and valence variation in cobalt doped barium strontium titanate ceramics

Kaur

Singh

Das

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 96%

Section: Raman Spectroscopymentioning

confidence: 98%

Spin and valence variation in cobalt doped barium strontium titanate ceramics

Kaur

Singh

Das

et al. 2022

Phys. Chem. Chem. Phys.

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“…Density functional theory (DFT) calculations using the B3LYP 22 , B1WC 23 , PBE0 24 , and WC1LYP 25 exchange-correlation functional were carried out within CRYSTAL17 code 26 to investigate the structural, electronic, and magnetic properties for the ZnFe 2 O 4 material. This method has been successfully employed for electronic, structural, photoluminescence, surface, morphology, and magnetic properties of several materials classes [27][28][29][30][31] . These exchange-correlation treatments were selected to consider the additional role of the exact Hartree-Fock exchange term in the description of correlated spins.…”

Section: Methodsmentioning

confidence: 99%

DFT Calculations for Structural, Electronic, and Magnetic Properties of ZnFe2O4 Spinel Oxide: The Role of Exchange-Correlation Functional

Rezende¹,

Oliveira

Ribeiro

et al. 2022

Mat. Res.

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In this study, quantum-mechanical calculations in the framework of the Density Functional Theory (DFT) were performed to investigate the role of exchange-correlation functional in describing structural, electronic, and magnetic properties of ZnFe 2 O 4 . Herein B3LYP, PBE0, B1WC, and WC1LYP functionals implemented in the CRYSTAL17 code were considered due to the different amounts of the exact Hartree-Fock exchange fraction. In particular, the role of HF fraction on ZnFe 2 O 4 properties was addressed for the first time. Indeed, structural, electronic, and magnetic properties indicate the dependence upon the exchange fraction, where WC1LYP with a 16% exact HF exchange exhibits the best performance compared to the other hybrid functionals. The obtained results reveal an excellent agreement for bandgap, local magnetic moment, long-range magnetic ordering, and unit-cell lattice parameters, overcoming previous theoretical studies based on local/semilocal exchange-correlation treatments. These results confirm the importance of hybrid HF/DFT with controlled HF term contribution to describe the essential features of strongly correlated materials.

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“…First-principles calculations within the Density Functional Theory (DFT) method have contributed to the understanding of modifications at the atomic scale [ 37 ]. Considering the advantages of B, F, and S dopants of the narrower bandgap, stronger photocurrent response [ 8 ], sufficient utilization of visible light [ 22 ], and promotion of the separation of photogenerated carriers [ 38 , 39 ], in this work, the nonmetal dual elements catalysts, e.g., the B-F-N v -co-doped g-C 3 N 4 (abbreviated as B-F-N v ) catalyst, as well as the B-S-N v -co-doped g-C 3 N 4 (abbreviated as B-S-N v ), were designed.…”

Section: Introductionmentioning

confidence: 99%

Synergistic Effects of B-F/B-S and Nitrogen Vacancy Co-Doping on g-C3N4 and Photocatalytic CO2 Reduction Mechanisms: A DFT Study

Song

Zhao

et al. 2022

Molecules

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Nonmetallic co-doping and surface hole construction are simple and efficient strategies for improving the photocatalytic activity and regulating the electronic structure of g-C3N4. Here, the g-C3N4 catalysts with B-F or B-S co-doping combined with nitrogen vacancies (Nv) are designed. Compared to the pristine g-C3N4, the direction of the excited electron orbit for the B-F-co-doped system is more matching (N2pz→C2pz), facilitating the separation of electrons and holes. Simultaneously, the introduced nitrogen vacancy can further reduce the bandgap by generating impurity states, thus improving the utilization rate of visible light. The doped S atoms can also narrow the bandgap of the B-S-Nv-co-doped g-C3N4, which originates from the p-orbital hybridization between C, N, and S atoms, and the impurity states are generated by the introduction of N vacancies. The doping of B-F-Nv and B-S-Nv exhibits a better CO2 reduction activity with a reduced barrier for the rate-determining step of around 0.2 eV compared to g-C3N4. By changing F to S, the origin of the rate-determining step varies from *CO2→*COOH to *HCHO→*OCH3, which eventually leads to different products of CH3OH and CH4, respectively.

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Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties

Cited by 9 publications

References 75 publications

Spin and valence variation in cobalt doped barium strontium titanate ceramics

Spin and valence variation in cobalt doped barium strontium titanate ceramics

DFT Calculations for Structural, Electronic, and Magnetic Properties of ZnFe2O4 Spinel Oxide: The Role of Exchange-Correlation Functional

Synergistic Effects of B-F/B-S and Nitrogen Vacancy Co-Doping on g-C3N4 and Photocatalytic CO2 Reduction Mechanisms: A DFT Study

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