Experimental and Theoretical Study of the Electronic Structures of Lanthanide Indium Perovskites LnInO<sub>3</sub>
Philip Hartley, R.G. Egdell, Kelvin H. L. Zhang, Mareike V. Hohmann, Louis F. J. Piper, David Morgan, David O. Scanlon, Benjamin A. D. Williamson, Anna Regoutz
Abstract
was shown to arise from the occupied Pr 4f states lying above the main O 2p valence band.
Topics & Concepts
LanthanideDensity functional theoryValence (chemistry)ChemistryBand gapCrystallographyX-ray photoelectron spectroscopyTernary operationRietveld refinementAtomic orbitalElectronic structureOrthorhombic crystal systemMaterials scienceComputational chemistryCrystal structureNuclear magnetic resonancePhysicsIonElectronQuantum mechanicsOptoelectronicsOrganic chemistryComputer scienceProgramming languageMagnetic and transport properties of perovskites and related materialsElectronic and Structural Properties of OxidesZnO doping and properties