2 papers
cond-mat.mtrl-sci2017
Improved electronic structure and magnetic exchange interactions in transition metal oxides
Priya Gopal, Riccardo De Gennaro, Marta S. Gusmao +5
We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. ACBN0 is a fast, ac…
cond-mat.mtrl-sci2016
High-Throughput Prediction of Finite-Temperature Properties using the Quasi-Harmonic Approximation
Pinku Nath, Jose J. Plata, Demet Usunmaz +5
In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented with…