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

Dyfyniad
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


Nid yw'r data hwn ar gael ar hyn o bryd oherwydd: Bwriad i gyhoeddi canlyniadau prosiect
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2017
Fformat y data: .txt
Meddalwedd ofynnol: Any text editor.
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2017.0032205417

Disgrifiad

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



Allweddeiriau

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

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-23-07 am 14:37