Universal and specific contributions in the density-like functionals: Application to transition metals

Autor:	V. P. Antropov, N. E. Zein
Rok vydání:	2001
Předmět:	symbols.namesake Condensed matter physics Transition metal Ferromagnetism Chemistry Fermi level symbols General Physics and Astronomy Fermi surface Density functional theory Electronic structure Radius Electronic band structure
Zdroj:	Journal of Applied Physics. 89:7314-7316
ISSN:	1089-7550 0021-8979
DOI:	10.1063/1.1357855
Popis:	We present an approach for obtaining generating functionals for density-functional-like theory, which takes into account the structure of electronic levels near Fermi surface and density variations at distances exceeding the screening radius in metals. Materials-specific information is contained mainly in these structure-dependent terms, while other terms depend mainly on the local density. We used proposed method to study the electronic structure of ferromagnetic Fe and Ni and obtain reasonable agreement with previous local density calculations and experiment.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d63aa1d60d28311740e62d163e8feaa8 https://doi.org/10.1063/1.1357855 Zobrazit plný text záznamu