Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters

Autor:	Shusuke Yamanaka, Ryo Takeda, Toshihiro Sakuma, Kizashi Yamaguchi, Takashi Kawakami, Kazuto Nakata, Toshikazu Takada
Rok vydání:	2004
Předmět:	Physics Spin states Condensed matter physics Ab initio quantum chemistry methods Ab initio Projector augmented wave method Condensed Matter::Strongly Correlated Electrons Density functional theory SIESTA (computer program) Condensed Matter Physics Electronic Optical and Magnetic Materials Hybrid functional Spin-½
Zdroj:	Journal of Magnetism and Magnetic Materials. :E255-E256
ISSN:	0304-8853
Popis:	We investigated the spin structure of a bi-pyramidal Cr5 cluster using ab initio linear combination of Gaussian type orbitals generalized spin density functional theory. We found that a three-dimensional spin state is most stable among several candidates for stable spin structures.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9a438d1159e296a0fe9ed19dd28f52f0 https://doi.org/10.1016/j.jmmm.2003.12.1204 Zobrazit plný text záznamu Full Text from ScienceDirect