arXiv subjects

Rabih Al Rahal Al Orabi

Publications and source records attributed to Rabih Al Rahal Al Orabi.

3 recordsLinked to original sources

arXiv2017

The AFLOW Fleet for Materials Discovery

The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for computational materials design automates high-throughput first principles calculations, and provides tools for data verification and dissemination for a broad community of users. AFLOW incorporates different computational modules to robustly determine thermodynamic stability, electronic band structures, vibrational dispersions, thermo-mechanical properties and more. The AFLOW data repository is publicly accessible online at aflow.org, with more than 1.7 million materials entries and a panoply of queryable computed properties. Tools to programmatically search and process the data, as well as to perform online machine learning predictions, are also available.

cond-mat.mtrl-sci↗

arXiv2017

Improved electronic structure and magnetic exchange interactions in transition metal oxides

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, accurate and parameter-free alternative to traditional DFT+$U$ and hybrid exact exchange methods. In ACBN0, the Hubbard energy of DFT+$U$ is calculated via the direct evaluation of the local Coulomb and exchange integrals in which the screening of the bare Coulomb potential is accounted for by a renormalization of the density matrix. We demonstrate the success of the ACBN0 approach for the electronic properties of a series technologically relevant mono-oxides (MnO, CoO, NiO, FeO, both at equilibrium and under pressure). We also present results on two mixed valence compounds, Co$_3$O$_4$ and Mn$_3$O$_4$. Our results, obtained at the computational cost of a standard LDA/PBE calculation, are in excellent agreement with hybrid functionals, the GW approximation and experimental measurements.

cond-mat.mtrl-sci↗

arXiv2016

High-Throughput Prediction of Finite-Temperature Properties using the Quasi-Harmonic Approximation

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 within the AFLOW framework for high-throughput computational materials science. As a benchmark test to address the accuracy of the method and implementation, the specific heats, thermal expansion coefficients, Grüneisen parameters and bulk moduli have been calculated for 130 compounds. It is found that QHA-APL can reliably predict such values for several different classes of solids with root mean square relative deviation smaller than 28% with respect to experimental values. The automation, robustness, accuracy and precision of QHA-APL enable the computation of large material data sets, the implementation of repositories containing thermal properties, and finally can serve the community for data mining and machine learning studies.

cond-mat.mtrl-sci↗