Dataset

local_polarization_in_oxygen-deficient_LaMnO3_PRR2020



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Name local_polarization_in_oxygen-deficient_LaMnO3_PRR2020
Extended ID local_polarization_in_oxygen-deficient_LaMnO3_PRR2020__Ricca-Niederhauser-Aschauer__DS_t8goqf2uglhj_0
Description This dataset contains structural calculations of LaMnO3 carried out in Quantum ESPRESSO at the DFT-PBEsol+U level of theory. The dataset was built to explore strained and stoichiometric and oxygen-deficient LaMnO3.
Authors Chiara Ricca
Nicolas Niederhauser
Ulrich Aschauer
DOI 10.60732/9772459c
https://commons.datacite.org/doi.org/10.60732/9772459c
https://doi.datacite.org/dois/10.60732%2F9772459c
https://doi.org/10.60732/9772459c

Cite as: Ricca, C., Niederhauser, N., and Aschauer, U. "local polarization in oxygen-deficient LaMnO3 PRR2020." ColabFit, 2020. https://doi.org/10.60732/9772459c.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Ba (0.02%)
La (20.33%)
Mn (20.58%)
O (59.04%)
Ti (0.02%)
Number of Configurations 4,514
Number of Atoms 174,337
Links https://doi.org/10.24435/materialscloud:m9-9d
http://doi.org/10.1103/PhysRevResearch.2.042040
Configuration Sets by Name local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_stoichiometric — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of stoichiometric LaMnO3 (LMO): unstrained and epitaxially or isostatically strained structures
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_V_OOP — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of the neutral OP oxygen vacancy in the unstrained and epitaxially or isostatically strained LMO structures
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_V_OIP — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of the neutral IP oxygen vacancy in the unstrained and epitaxially or isostatically strained LMO structures
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_singly_charged_VO — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 with singly charged oxygen vacancy
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_doubly_charged_VO — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 with doubly charged oxygen vacancy
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_O2 — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of the O2 molecule used to compute the defect formation energies
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_MnO — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of the MnO calculation
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_Mn2O3 — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of the Mn2O3 calculation
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_Mn_metal — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of the Mn metal calculation
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_La_metal — Configations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of the La metal calculation
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_La2O3 — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of the La2O3 calculation
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_Mn3O4 — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of the Mn3O4 calculation
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020_BaTiO3 — Configurations from local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 of the Berry phase calculation in BaTiO3
Configuration Sets by ID CS_4y1wbp1zm05u_0
CS_texddyk48fme_0
CS_yokph9img6wb_0
CS_vdx659k3nzvm_0
CS_vwbcgn83tpid_0
CS_wdpext919y0n_0
CS_5nyzo87dd2le_0
CS_d7p4xvytd9y0_0
CS_8vz56frrks2l_0
CS_nqm13dom9hyw_0
CS_6urx3fsmq7lf_0
CS_z03o41zo1lpd_0
CS_056wg62s2q6j_0
Calculated Properties
ColabFit ID DS_t8goqf2uglhj_0
Files colabfitspec.json

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