Ab initio study of double perovskites Ba2DySbO6

Autor:	Uday Kumar, B. K. Singh, Chandan Ray, Golak Mandal, B. K. Choudhary, Dhiraj Kumar Jha, A. K. Himanshu
Rok vydání:	2016
Předmět:	WIEN2k Condensed matter physics Chemistry First principle study Ab initio Solid-state Double perovskite Density functional theory Electronic structure Electronic band structure
Zdroj:	AIP Conference Proceedings.
ISSN:	0094-243X
DOI:	10.1063/1.4948000
Popis:	First principle study of the electronic band structure of Ba2DySbO6 synthesied by the solid state reaction technique have been performed within the framework of density function theory using WIEN2K. It has been shown in the absence of electron-electron interaction (U=0), BaDySO6 behaves like a half-metal. Even in the presence of DFT+U, electron-electron interaction via the Hubbard term (from U = 0, 2.72e -7.02eV), it still shows half metals.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5e1147f74bbc6b11a2aa5cfc315a5195 https://doi.org/10.1063/1.4948000 Zobrazit plný text záznamu