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_056wg62s2q6j_0 CS_4y1wbp1zm05u_0 CS_5nyzo87dd2le_0 CS_6urx3fsmq7lf_0 CS_8vz56frrks2l_0 CS_d7p4xvytd9y0_0 CS_nqm13dom9hyw_0 CS_texddyk48fme_0 CS_vdx659k3nzvm_0 CS_vwbcgn83tpid_0 CS_wdpext919y0n_0 CS_yokph9img6wb_0 CS_z03o41zo1lpd_0 |
| Calculated Properties | |
| ColabFit ID | DS_t8goqf2uglhj_0 |
| Files | colabfitspec.json |
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