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 12 publications

(5 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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“…However, the literature survey has indicated that the LDA and GGA firstprinciples approximations generally underestimate the bandgap energy of metal oxides like ZnO. However, according to research results, the Becke three-parameter Lee-Yang-Parr functional (B3LYP), as a hybrid functional, is found to be an effective method for computing the band structure and optical properties with sufficient accuracy [44][45][46][47][48].…”

Section: Introductionmentioning

confidence: 99%

DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications

Adnan,

Wang,

Sohu

et al. 2023

Materials

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Pressure-induced phases of ZnO have attracted considerable attention owing to their excellent electronic and optical properties. This study provides a vital insight into the electronic structure, optical characteristics, and structural properties of the AsTi (Bi) phase of ZnO under high pressure via the DFT-based first-principles approach. The phase transformation from BN(Bk) to the Bi phase of ZnO is estimated at 16.1 GPa using local density approximation, whereas the properties are explored precisely by the hybrid functional B3LYP. The electronic structure exploration confirms that the Bi phase is an insulator with a wider direct bandgap, which expands by increasing pressure. The dielectric function evidenced that the Bi phase behaves as a dielectric in the visible region and a metallic material at 18 eV. Optical features such as the refractive index and loss function revealed the transparent nature of the Bi phase in the UV range. Moreover, the considered Bi phase is found to possess a high absorption coefficient in the ultraviolet region. This research provides strong theoretical support for the development of Bi-phase ZnO-based optoelectronic and photovoltaic devices.

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

Cited by 12 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

DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications

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