Abstract
In recent years, ab-initio calculations based on the density functional theory became a commonly used tool in supporting, improving or even refuting experimental results in different research fields. In this work we discuss some accuracy aspects inherent to ab-initio electronic structure calculations regarding the understanding of different structural, electronic and magnetic physical properties. In particular, we discuss the dependence of the magnetic ground-state and the formation energy with the exchange-correlation functional for the binary intermetallic compounds FeTi3, FeZr3 and FeHf3 with D03 crystal structure. All exchange-correlation schemes used were based on the generalized gradient approximation. It is the aim of the present paper to call the attention of the community to some fundamental aspects of the calculations that can influence the final results and the conclusions derives from it.
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Notes
In order to determine the intrinsic error (for a given system) a comparison with accurate experimental results or with high-level quantum chemistry methods must be done. Only a comparison with accurate experimental results or with high-level quantum chemistry methods must be done. Quantum Chemistry methods are highly accurate, can reach an almost exact solution and do not suffer from the choice of an exchange-correlation functional, but the computational effort dramatically increases with the number of atoms and in practice they can only be obtained for relatively small systems (atoms or small molecules). When the system size is larger (as in condensed matter) these methods are unavoidable.
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Acknowledgments
This work was performed and supported by the MINCyT-FWO program FW/14/03-VS.020.15 N, the MINCyT-DAAD grant DA13/02, UNNOBA, UNLP and Consejo Nacional de Investigaciones Cientıfícas y Técnicas (CONICETunder PIP60002. Calculations were carried out using the computational facilities at IFLP and Departamento de Física (UNLP), and the Huge Cluster, University of Aarhus, Denmark. L. E dedicates this work to the memory of Axel Svane, a colleague, friend and long-time researcher in this field who recently passed away.
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Gil Rebaza, A.V., Fernández, V.I., Eleno, L.T.F. et al. Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D03 Intermetallic Compounds FeM3 (M = Ti, Zr, Hf). J. Phase Equilib. Diffus. 38, 231–237 (2017). https://doi.org/10.1007/s11669-017-0533-z
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DOI: https://doi.org/10.1007/s11669-017-0533-z