Electronic structure of pristine and Ni-substituted LaFeO_{3} from near edge x-ray absorption fine structure experiments and first-principles simulations

Electronic structure of pristine and Ni-substituted LaFeO_{3} from near edge x-ray absorption fine structure experiments and first-principles simulations

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO_{3} and homovalent Ni-substituted LaFeO_{3} (LaFe_{0.75}Ni_{0.25}O_{3}), using first-principles simulations based on density-functional theory with extended Hubbard functionals and x-ray absorption near edge...

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Bibliographic Details
Main Authors: Iurii Timrov, Piyush Agrawal, Xinyu Zhang, Selma Erat, Riping Liu, Artur Braun, Matteo Cococcioni, Matteo Calandra, Nicola Marzari, Daniele Passerone
Format: Article
Language:English
Published: American Physical Society 2020-08-01
Series:Physical Review Research
Online Access:http://doi.org/10.1103/PhysRevResearch.2.033265

Internet

http://doi.org/10.1103/PhysRevResearch.2.033265

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