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Abstract:

The crystal-field splittings of the monopnictides and monochalcogenides of cerium (CeX and CeY) and their alloys (Ce X1-x Yx) are calculated by means of an ab initio many-body combined technique. The hybridization functions of the 4f states of cerium with the conduction band for each material are obtained from first principles within the local-density approximation and are used as input for the Anderson impurity model, which is solved within a multiorbital noncrossing approximation. This realistic theoretical approach is able to reproduce the experimental results for the crystal-field splittings of the CeX and CeY series in agreement with previous theoretical calculations. It is also able to describe the nonlinear evolution of the splittings in the Ce X1-x Yx alloys as a function of x. An analysis of the values of the crystal-field splittings in all the compounds can be done in depth in this contribution due to a detailed knowledge of the band structure and crystal environment in combination with many-body physics. © 2007 The American Physical Society.

Registro:

Documento: Artículo
Título:Evolution of the crystal-field splittings in the compounds CeX (X=P, As, Sb, Bi) and CeY (Y=S, Se, Te) and their alloys Ce X1-x Yx
Autor:Roura-Bas, P.; Vildosola, V.; Llois, A.M.
Filiación:Departamento de Física, Centro Atómico Constituyentes, Comisión Nacional de Energía Atómica, Argentina
Departamento de Física, Universidad de Buenos Aires, Buenos Aires, Argentina
Año:2007
Volumen:75
Número:19
DOI: http://dx.doi.org/10.1103/PhysRevB.75.195129
Título revista:Physical Review B - Condensed Matter and Materials Physics
Título revista abreviado:Phys. Rev. B Condens. Matter Mater. Phys.
ISSN:10980121
CODEN:PRBMD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v75_n19_p_RouraBas

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Citas:

---------- APA ----------
Roura-Bas, P., Vildosola, V. & Llois, A.M. (2007) . Evolution of the crystal-field splittings in the compounds CeX (X=P, As, Sb, Bi) and CeY (Y=S, Se, Te) and their alloys Ce X1-x Yx. Physical Review B - Condensed Matter and Materials Physics, 75(19).
http://dx.doi.org/10.1103/PhysRevB.75.195129
---------- CHICAGO ----------
Roura-Bas, P., Vildosola, V., Llois, A.M. "Evolution of the crystal-field splittings in the compounds CeX (X=P, As, Sb, Bi) and CeY (Y=S, Se, Te) and their alloys Ce X1-x Yx" . Physical Review B - Condensed Matter and Materials Physics 75, no. 19 (2007).
http://dx.doi.org/10.1103/PhysRevB.75.195129
---------- MLA ----------
Roura-Bas, P., Vildosola, V., Llois, A.M. "Evolution of the crystal-field splittings in the compounds CeX (X=P, As, Sb, Bi) and CeY (Y=S, Se, Te) and their alloys Ce X1-x Yx" . Physical Review B - Condensed Matter and Materials Physics, vol. 75, no. 19, 2007.
http://dx.doi.org/10.1103/PhysRevB.75.195129
---------- VANCOUVER ----------
Roura-Bas, P., Vildosola, V., Llois, A.M. Evolution of the crystal-field splittings in the compounds CeX (X=P, As, Sb, Bi) and CeY (Y=S, Se, Te) and their alloys Ce X1-x Yx. Phys. Rev. B Condens. Matter Mater. Phys. 2007;75(19).
http://dx.doi.org/10.1103/PhysRevB.75.195129