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
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 ob...
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todo:paper_10980121_v75_n19_p_RouraBas2023-10-03T16:06:02Z 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 Roura-Bas, P. Vildosola, V. Llois, A.M. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10980121_v75_n19_p_RouraBas |
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Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
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. |
| format |
JOUR |
| author |
Roura-Bas, P. Vildosola, V. Llois, A.M. |
| spellingShingle |
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 |
| author_facet |
Roura-Bas, P. Vildosola, V. Llois, A.M. |
| author_sort |
Roura-Bas, P. |
| title |
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 |
| title_short |
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 |
| title_full |
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 |
| title_fullStr |
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 |
| title_full_unstemmed |
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 |
| title_sort |
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 |
| url |
http://hdl.handle.net/20.500.12110/paper_10980121_v75_n19_p_RouraBas |
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