IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
artículos
Título:
Study on the Oscillatory Behaviour of the Lattice Parameter in Ternary Iron-Nitrogen Compounds
Autor/es:
A.V. GIL REBAZA; J. DESIMONI; E.L. PELTZER Y BLANCÁ
Revista:
PHYSICA B - CONDENSED MATTER
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2012 vol. 407 p. 3240 - 3243
ISSN:
0921-4526
Resumen:
The structural properties of the XFe3N (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) cubic ternary iron based nitrides as well as the preferential occupation site of X in the structure were studied using Full Potential Linearized Augmented Plane Wave method, within the Density Functional Theory formalism, Wien2k code, the exchange-correlation potential described with thePerdew-Burke-Ernzerhof expression, based in the Local Spin Density Approximation and Generalized Gradient Approximation. According the calculations, the Sc, Co, Ni, Cu and Zn, atoms preferred the corner sites of the cubes, while Ti, V, Cr and Mn occupy the centre of the faces of the equilibrium structures. The equilibrium structure lattice parameters have an oscillatory behaviour with the atomic number of X, with decreasing amplitude as the atomic number of X increases. This trend do not correlated with the atomic radii of X.