Experimental and theoretical evidence of charge transfer in multi-component alloys – how chemical interactions reduce atomic size mismatch
Luis Casillas‐Trujillo, Barbara Osinger, Rebecka Lindblad, Dennis Karlsson, Alexei I. Abrikosov, Stefan Fritze, Kristina von Fieandt, Björn Alling, Ingrid Hotz, Ulf Jansson, Igor A. Abrikosov, Erik Lewin
Abstract
<italic>Ab initio</italic>DFT simulations show significant charge transfer in multi-component alloys reducing atomic mismatch, which is confirmed by X-ray photoelectron spectroscopy.
Topics & Concepts
Charge (physics)X-ray photoelectron spectroscopyComponent (thermodynamics)Materials scienceAb initioChemical physicsTransfer (computing)Electronic structureSpectroscopyAb initio quantum chemistry methodsAtomic physicsComputational chemistryChemistryMoleculeThermodynamicsPhysicsNuclear magnetic resonanceQuantum mechanicsComputer scienceOrganic chemistryParallel computingHigh Entropy Alloys StudiesChalcogenide Semiconductor Thin FilmsAdvanced Chemical Physics Studies