6533b823fe1ef96bd127eb62
RESEARCH PRODUCT
2p x-ray absorption spectroscopy of 3d transition metal systems
Frank M.f. De GrootHebatalla ElnaggarFederica FratiExtern WangMario U. Delgado-jaimeMichel Van VeenendaalJavier Fernandez-rodriguezMaurits W. HaverkortRobert J. GreenGerrit Van Der LaanYaroslav KvashninAtsushi HarikiHidekazu IkenoHarry RamanantoaninaClaude DaulBernard DelleyMichael OdeliusMarcus LundbergOliver KuhnSergey I. BokarevEric ShirleyJohn VinsonKeith GilmoreMauro StenerGiovanna FronzoniPiero DeclevaPeter KrugerMarius ReteganYves JolyChristian VorwerkClaudia DraxlJohn RehrArata TanakaMaterials Chemistry And CatalysisSub Materials Chemistry And CatalysisSub Inorganic Chemistry And Catalysissubject
Quantum chemistry calculationsComputer science02 engineering and technology01 natural sciencesTheoretical physicsAtomic and Molecular Physics0103 physical sciencesTaverneElectronicCluster (physics)Optical and Magnetic MaterialsPhysical and Theoretical ChemistryWave functionElectronic band structureMultipletComputingMilieux_MISCELLANEOUSDensity Functional TheorySpectroscopyX-ray absorption spectroscopy; Density Functional Theory; Quantum chemistry calculationsX-ray absorption spectroscopyRadiation010304 chemical physicsBasis (linear algebra)X-ray absorption spectroscopy021001 nanoscience & nanotechnologyCondensed Matter PhysicsAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic Materials[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]First principleDensity functional theoryand Optics0210 nano-technologyDen kondenserade materiens fysikdescription
Abstract This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces that have been written on the basis of these codes. Next we discuss the first principle codes based on band structure, including a chapter on Density Functional theory based approaches. We also give an overview of the first-principle multiplet codes that start from a cluster calculation and we discuss the wavefunction based methods, including multi-reference methods. We end the review with a discussion of the link between theory and experiment and discuss the open issues in the spectral analysis.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-05-01 |