Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

By Geoffroy Hautier, Shyue Ping Ong, Anubhav Jain, C. Moore, Gerbrand Ceder. 2012

375 citations recorded by the source corpus.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/e890e53d1ec49bc4a5095017ce294a50cdf5e19e

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Electrical and Electronic Engineering

1. Gerbrand Ceder
2. Yifei Mo
3. Qiang Bai
4. Yizhou Zhu
5. Xingfeng He
6. Adelaide M. Nolan
7. Anubhav Jain
8. Kristin A. Persson

In Materials Chemistry

1. Gerbrand Ceder
2. Shyue Ping Ong
3. Yifei Mo
4. Qiang Bai
5. Xingfeng He
6. Kristin A. Persson
7. Yizhou Zhu
8. Anubhav Jain

Citations in the corpus

• Computation-Accelerated Design of Materials and Interfaces for All-Solid-State Lithium-Ion Batteries (2018, positive): “In addition to the aforementioned sources of error, the interpretation of materials stability should also properly consider the energy errors from DFT calculations.(16,61)”
• The thermodynamic scale of inorganic crystalline metastability (2016, methodology): “We have previously benchmarked DFT to accurately predict ground-state phases over 90% of the time (27, 28) and that formation energies from adjacent stable compounds in phase space can be accurately calculated to within 24 meV/atom (29).”