Elastic Properties of the Pyrite‐Type FeOOH‐AlOOH System From First‐Principles Calculations
Abstract The stability, structure, and elastic properties of pyrite‐type (FeS2 structured) FeO2H were determined using density functional theory‐based computations with an internally consistent Coulombic self‐interaction term (Ueff). The properties of pyrite‐type FeO2H are compared to that of pyrite...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2021-05-01
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| Series: | Geochemistry, Geophysics, Geosystems |
| Subjects: | |
| Online Access: | https://doi.org/10.1029/2021GC009703 |