Rigorous definition of oxidation states of ions in solids

Abstract

We present justification and rigorous procedure for electron partitioning among atoms in extended systems. The method is based on wavefunction topology and the modern theory of polarization, rather than charge density partitioning or wavefunction projection, and, as such, re-formulates the concept of oxidation state without assuming real-space charge transfer between atoms. This formulation provides rigorous electrostatics of finite extent solids, including films and nanowires.

4 pages, 3 figures

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Fcc breathing instability in BaBiO_3 from first principles
• The net charge at interfaces between insulators

Cited by in corpus (25)

• Maximally localized Wannier functions: Theory and applications
• Electron counting in solids: oxidation states, partial charges and ionicity
• Extending Shannon's Ionic Radii Database Using Machine Learning
• Changes in charge density vs changes in formal oxidation states: The case of Sn halide perovskites and their ordered vacancy analogues
• Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
• Topological quantisation and gauge invariance of charge transport in liquid insulators
• Formal Valence, $d$ Occupation, and Charge-Order Transitions
• Assessing the performance of the Random Phase Approximation for exchange and superexchange coupling constants in magnetic crystalline solids
• Cyclic Ferroelectric Switching and Quantized Charge Transport in CuInP${}_2$S${}_6$
• Invariance principles in the theory and computation of transport coefficients
• Valence and Spin fluctuations in Mn-doped ferroelectric BaTiO3
• Charge States of Ions, and Mechanisms of Charge-Ordering Transitions
• Oxidation states, Thouless' pumps, and non-trivial ionic transport in non-stoichiometric electrolytes
• Macroscopic surface charges from microscopic simulations
• Faraday law, oxidation numbers, and ionic conductivity: The role of topology
• Magnetism in Two-Dimensional Ilmenenes: Intrinsic Order and Strong Anisotropy
• Enhanced charge ordering transition in doped CaFeO3 through steric templating
• Analysis of charge states in the mixed valent ionic insulator AgO
• Teaching oxidation states to neural networks
• Correlation-driven metal-insulator transition in unconventional magnetic metal superoxides
• Real-space charge distribution of the cobalt ion and its relation with charge and spin states
• Revisiting magnetic exchange interactions in transition metal doped Bi${}_2$Se${}_3$ using DFT+MFT
• Probing the semiconductor-to-dirac semimetal transition in Na-Sb-Bi alloys with x-ray Compton scattering
• Effects of metallic spacer in layered superconducting Sr2(Mg${}_y$Ti${}_{1-y}$)O3FeAs
• Topology, oxidation states, and charge transport in ionic conductors