Electronic structure of pristine and Ni-substituted <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>La</mml:mi><mml:mi>Fe</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> from near edge x-ray absorption fine structure experiments and first-principles simulations
Iurii Timrov, Piyush Agrawal, Xinyu Zhang, Selma Erat, Riping Liu, Artur Braun, Matteo Cococcioni, Matteo Calandra, Nicola Marzari, Daniele Passerone
Abstract
This paper presents a joint theoretical and experimental study of the electronic structure of pristine and Ni-substituted LaFeO${}_{3}$. The authors analyze the peaks in the x-ray spectra using density-functional theory combined with extended Hubbard functionals
Topics & Concepts
AlgorithmElectronic structureMaterials scienceArtificial intelligenceComputer sciencePhysicsCondensed matter physicsMagnetic and transport properties of perovskites and related materialsAdvanced Condensed Matter PhysicsElectronic and Structural Properties of Oxides