DFT+U search for the energy minimum among eight collinear and noncollinear magnetic structures of GdB4

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 9, 2008, Pages

  Huda, Muhammad N ^a,b   Kleinman, Leonard ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 53849132050     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.094424     Document Type: Article

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26. Consider the upper left atom (ULA) in the unit cells in Fig. 1. The two-third neighbors have spin parallel to the ULA and lie in the planes above and below it. The two experimental second (although calculated first) neighbors seen in the unit cell are polarized at angles of π/2 and 3π/2 with respect to the polarization of the ULA, as are the other two experimental second neighbors obtained from them by (0,a,0) and (-a,0,0) translations, and therefore J2 plays no role in the polarization of the ULA. The experimental first neighbor (calculated second neighbor) with polarization antiparallel to the ULA is obtained from a (0,a,0) translation of the atom in the unit cell farthest from the ULA. We will refer to the atoms in these positions as neighbors 3, 1, and 2, respectively.
27. These are VASP cohesive energies which subtract off nonspin polarized atomic energies.