Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs
| Autor: | Cesar Ramon Proetto, Santiago Rigamonti, C. M. Horowitz |
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| Rok vydání: | 2019 |
| Předmět: | |
| Zdroj: | CONICET Digital (CONICET) Consejo Nacional de Investigaciones Científicas y Técnicas instacron:CONICET |
| ISSN: | 2469-9969 2469-9950 |
| Popis: | The possible spin-polarized states of metallic jellium slabs have been studied by means of a Krieger-LiIafrate (KLI) approximation for the exchange potential. The stability of the different magnetic states has been determined by using a fixed-spin-moment method. Notably, in the search for solutions with different magnetizations, the KLI approximation leads to the sudden filling of electronic states for either majority or minority spin channels, and also to hysteresis effects, as the system crosses these points of discontinuity. These effects are completely missed by the local spin-density approximation (LSDA), which exhibits instead a continuous behavior. Close to the density corresponding to the Bloch instability of the homogeneous 3D electron gas, different exotic magnetic configurations appear, some of them featuring a spontaneous breaking of inversion symmetry around the slab center. As compared to the LSDA, the spin-dependent KLI approximation offers a moderate increase of the stability of a slab antiferromagnetic state. Fil: Horowitz, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina Fil: Rigamonti, Santiago. Humboldt-Universität zu Berlin; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina Fil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina |
| Databáze: | OpenAIRE |
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