Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+<i>U</i>

Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+<i>U</i>

Knowledge about the formation energies of compounds is essential to derive phase diagrams of multicomponent phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations of the density functional theory (DFT) exhibi...

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Bibliographic Details
Main Authors: Daniel Mutter, Daniel F. Urban, Christian Elsässer
Format: Article
Language:English
Published: MDPI AG 2020-09-01
Series:Materials
Subjects:
transition metal oxides
density functional theory
DFT+<i>U</i>
materials modeling
phase diagrams
Online Access:https://www.mdpi.com/1996-1944/13/19/4303

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