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. https://doi.org/10.17035/d.2017.0032205417


Nid yw'r data hwn ar gael ar hyn o bryd oherwydd: Bwriad i gyhoeddi canlyniadau prosiect


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli

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

DOI URL: http://doi.org/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 2022-29-04 am 14:41