Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange

The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate. In particular, it has been proposed that the ε phase is actually composed of two phases, a low-pressure AF ε phase and a higher pressure NM ε ph...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2017, Vol.19 (4), p.2826-2833
Hauptverfasser:	Ramírez-Solís, A, Zicovich-Wilson, C M, Hernández-Lamoneda, R, Ochoa-Calle, A J
Format:	Artikel
Sprache:	eng
Schlagworte:	Antiferromagnetism Coupling (molecular) Density functional theory Evolution Lattice parameters Mathematical models Oxygen Unit cell
Online-Zugang:	Volltext
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