The role of antisite defect pairs in surface reconstruction of layered AMO2 oxides: A DFT+U study
A.O. Boev, Stanislav S. Fedotov, Artem M. Abakumov, Keith J. Stevenson, Graeme Henkelman, Dmitry A. Aksyonov
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Materials sciencePolaronSurface reconstructionOxideCathodeDensity functional theoryDisproportionationChemical physicsTransition metalSurface (topology)MetalElectrochemistryIonEnergeticsPhysical chemistryComputational chemistryChemistryGeometryThermodynamicsMetallurgyElectronPhysicsQuantum mechanicsBiochemistryOrganic chemistryMathematicsElectrodeCatalysisAdvancements in Battery MaterialsSemiconductor materials and devicesElectronic and Structural Properties of Oxides