Theoretical Study of the Structural Properties of the Lead Titanate Doped with Strontium

Mesquita, Weber Duarte; Santos, Maria Rita de Cássia; Espinosa, J. W. M.; Leal, S. H.; Longo, E.; Gurgel, Maria Fernanda do Carmo

doi:10.17807/orbital.v11i2.1342

Cited by 1 publication

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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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