The Role of Electron Localization in Covalency and Electrochemical Properties of Lithium‐Ion Battery Cathode Materials
Sign Up to like & getrecommendations! Published in 2020 at "Advanced Functional Materials"
DOI: 10.1002/adfm.202001633
Abstract: Following the fundamental research conducted by J. B. Goodenough, the important role of electron localization induced by elemental substitution is studied. The size and electron negativity of host and substituting ions are two important factors… read more here.
Keywords: electron; electron localization; role electron; spectroscopy ... See more keywords
The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF)
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4075-7
Abstract: The local electronic structure of the Al=Al bond was studied in dialumene and derivatives of dialumene in which the Al atoms were substituted by B, Ga, or In atoms. DFT calculations were performed using the… read more here.
Keywords: bond; electron localization; dialumene derivatives; localization function ... See more keywords
Microscopic Link between Electron Localization and Chemical Expansion in AMnO3 and ATiO3 Perovskites (A = Ca, Sr, Ba)
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c02060
Abstract: The microscopic origin of chemical expansion in perovskite oxides, due to formation of oxygen vacancies accompanied by formal reduction of a 3d transition metal, is studied by first-principles calc... read more here.
Keywords: localization chemical; link electron; expansion; electron localization ... See more keywords
The duality of electron localization and covalency in lanthanide and actinide metallocenes†
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Science"
DOI: 10.1039/c9sc06114b
Abstract: Previous magnetic, spectroscopic, and theoretical studies of cerocene, Ce(C8H8)2, have provided evidence for non-negligible 4f-electron density on Ce and implied that charge transfer from the ligands occurs as a result of covalent bonding. Strong correlations… read more here.
Keywords: electron localization; edge; localization covalency; duality electron ... See more keywords
Electron localization in periodically strained graphene
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Applied Physics"
DOI: 10.1063/5.0080098
Abstract: Pseudo-magnetic field (PMF) in deformed graphene has been proposed as a promising and flexible method to quantum-confine electronic states and create gaps in the local density of states. Motivated by this perspective, we numerically analyze… read more here.
Keywords: periodically strained; localization periodically; pmf; strained graphene ... See more keywords
First-Principles-Based Method for Electron Localization: Application to Monolayer Hexagonal Boron Nitride.
Sign Up to like & getrecommendations! Published in 2017 at "Physical review letters"
DOI: 10.1103/physrevlett.118.106404
Abstract: We present a first-principles-based many-body typical medium dynamical cluster approximation and density function theory method for characterizing electron localization in disordered structures. This method applied to monolayer hexagonal boron nitride shows that the presence of… read more here.
Keywords: boron; electron localization; method; monolayer hexagonal ... See more keywords