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Comparative density functional studies of pristine and doped bismuth ferrite polymorphs by GGA+<i>U</i> and <i>meta</i>-GGA SCAN+<i>U</i>

J. Kaczkowski, M. Pugaczowa‐Michalska, Iwona Płowaś

2021Physical Chemistry Chemical Physics25 citationsDOI

Abstract

The presented DFT+<italic>U</italic> calculations revealed that the doping of BiFeO<sub>3</sub> with Al and Ga reduced the energy barrier between <italic>R</italic>3<italic>c</italic>-G and <italic>Cm</italic>-C phases whereas for Sc and In the energy difference between both phases increased.

Topics & Concepts

DopingMaterials scienceCrystallographyChemistryOptoelectronicsMultiferroics and related materialsMagnetic Properties and Synthesis of FerritesHeusler alloys: electronic and magnetic properties
Comparative density functional studies of pristine and doped bismuth ferrite polymorphs by GGA+<i>U</i> and <i>meta</i>-GGA SCAN+<i>U</i> | Litcius