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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| Autores principales: | , , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_10980121_v75_n19_p_RouraBas |
| Aporte de: |
| Sumario: | 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. |
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