Repository of computed data

Summary

This repository contains the relevant surface example input files and structures computed in the paper Particle Morphology and Lithium Segregation to Surfaces of the Li₇La₃Zr₂O₁₂ Solid Electrolyte, P. Canepa et al., Chem. Mater. (2018) DOI: 10.1021/acs.chemmater.8b00649.

Only the most stable orderings are archived in this repository.

Two type of surface models are available per each distinct chemical termination:

• Stoichiometric
• Off-stoichiometric or nonstoichiometric

Finally, for certain surface models the effect of Li converage is also explored.

Additional surface structures (orderings) are available upon request.

Calculations setup

DFT environment setup, INCAR file

All structures have been carefully optimized (at the bulk volume) utilizing the Vienna Ab initio Simulation Package. The following INCAR file is based on the MaterialsProject and the MVLSlabSet standards defined via pymatgen.

EDIFF  = 1e-06
EDIFFG = -0.01
ENCUT  = 520
ALGO   = Fast
AMIN   = 0.01
AMIX   = 0.2
BMIX   = 0.001
IBRION = 2
ICHARG = 1
ISIF   = 2
ISMEAR = 0
ISPIN  = 1
LORBIT = 11
LPLANE = True
LREAL  = Auto
LWAVE  = False
NELM   = 100
NELMIN = 6
NPAR   = 12
NSW    = 99
PREC   = Accurate
SIGMA  = 0.05
SYMPREC= 1e-8

Setup of k-space integration, KPOINT file

The k-point integration mesh was based on the attached KPOINT file. Gamma centering was invoked whenever needed.

Automatic mesh
0
M
2 2 1

Potential utilized, POTCAR file

The PAW potentials at the Generalized Gradient level of approximation used were:

Element	Potential Name	Electronic configuration	ENMAX (eV)
Li	PAW_PBE Li_sv 23Jan2001	1s2s2p	271.649
La	PAW_PBE La 06Sep2000	[core=Kr4d]	219.313
Zr	PAW_PBE Zr_sv 07Sep2000	4s4p5s4d	229.839
O	PAW_PBE O 08Apr2002	s2p4	400.000