Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D0<sub>3</sub> Intermetallic Compounds FeM<sub>3</sub> (M = Ti, Zr, Hf)
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 calculation...
Guardado en:
| Autores principales: | Gil Rebaza, Arles Víctor, Fernández, Victoria Inés, Eleno, Luiz T. F., Errico, Leonardo Antonio, Schön, Cláudio G., Petrilli, Helena M. |
|---|---|
| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2017
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/103081 https://link.springer.com/article/10.1007/s11669-017-0533-z |
| Aporte de: |
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