Elastic Properties of the Pyrite‐Type FeOOH‐AlOOH System From First‐Principles Calculations

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...

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Bibliographic Details
Main Authors: Elizabeth C. Thompson, Andrew J. Campbell, Jun Tsuchiya
Format: Article
Language:English
Published: Wiley 2021-05-01
Series:Geochemistry, Geophysics, Geosystems
Subjects:
AlOOH
elasticity
FeOOH
LLSVP
pyrite
ULVZ
Online Access:https://doi.org/10.1029/2021GC009703

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