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Ferromagnetic instabilities in atomically thin lithium and sodium wires
Author(s) -
Bergara A.,
Neaton J. B.,
Ashcroft N. W.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10414
Subject(s) - ferromagnetism , zigzag , lithium (medication) , ground state , condensed matter physics , density functional theory , monatomic gas , chemistry , sodium , materials science , atomic physics , physics , computational chemistry , medicine , endocrinology , geometry , mathematics , organic chemistry
Using density functional theory, the ground‐state structural, electronic, and magnetic properties of monoatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground‐state structure is predicted, but, most interestingly, stable equilibria for chains under tension are predicted to be ferromagnetic, which can be traced to exchange effects arising from occupation of the second subband as a function of the interatomic distance. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003