Title: The electronic and magnetic structures and the thermodynamics of cation distribution in the LiMn₂O₄ spinel

Citation
Santos Carbalal D, Ngoepe PE, de Leeuw NH (2017). The electronic and magnetic structures and the thermodynamics of cation distribution in the LiMn₂O₄ spinel. Cardiff University. http://doi.org/10.17035/d.2017.0032205417


This data is not currently available because: Intent to publish project results
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2017
Data format: .txt
Software Required: Any text editor.
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 10.17035/d.2017.0032205417

Description

The electronic and magnetic structures and the inversion thermodynamics of bulk lithium manganese oxide (LiMn2O4) has been investigated using density functional theory (DFT) calculations. The spinel structured LiMn2O4 is a candidate material for the cathode of secondary lithium-ion batteries with good lithium diffusion properties and less toxicity than currently commercialised counterparts. This work involved studying the inversion thermodynamics and the electronic and magnetic properties of the completely normal and fully inverse LiMn2O4. The data described here are ASCII files containing the density of states, atomic charges and spin moments of the extreme cation distributions. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

Research results based upon these data are published at http://doi.org/10.1103/PhysRevB.97.085126



Keywords

Electronic Properties, Equilibrium Cation Distribution, Inversion Thermodynamics, Solid State Chemistry, Spinels

Related Projects

Last updated on 2019-23-07 at 14:37