High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

(2016) Antoine A. Emery et al.   CHEMISTRY OF MATERIALS

Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX3 Perovskites

(2016) Chiho Kim et al.   Journal of Physical Chemistry C

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

The thermodynamic scale of inorganic crystalline metastability

(2016) W. Sun et al.   Science Advances

Materials Informatics: The Materials “Gene” and Big Data

(2015) Krishna Rajan   Annual Review of Materials Research

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Tunable Oxygen Vacancy Formation Energetics in the Complex Perovskite Oxide SrxLa1–xMnyAl1–yO3

(2014) Ann M. Deml et al.   CHEMISTRY OF MATERIALS

Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites

(2014) Matthew T. Curnan et al.   Journal of Physical Chemistry C

Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure

(2014) I E Castelli et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

The Computational Materials Repository

(2012) David D. Landis et al.   COMPUTING IN SCIENCE & ENGINEERING

New cubic perovskites for one- and two-photon water splitting using the computational materials repository

(2012) Ivano E. Castelli et al.   Energy & Environmental Science

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

(2012) Vladan Stevanović et al.   PHYSICAL REVIEW B

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

(2012) Geoffroy Hautier et al.   PHYSICAL REVIEW B

Oxygen transport in perovskite and related oxides: A brief review

(2010) A. Chroneos et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Ab initioenergetics ofLaBO3(001)(B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes

(2009) Yueh-Lin Lee et al.   PHYSICAL REVIEW B