scholarly journals Electronic and magnetic structure ofLaMnO3from hybrid periodic density-functional theory

2004 ◽  
Vol 69 (8) ◽  
Author(s):  
D. Muñoz ◽  
N. M. Harrison ◽  
F. Illas
Keyword(s):  
Density Functional Theory ◽  
Magnetic Structure ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Magnetic Structure

scholarly journals Phonon and magnetic structure in δ-plutonium from density-functional theory

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Per Söderlind ◽  
F. Zhou ◽  
A. Landa ◽  
J. E. Klepeis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Structure ◽  
Density Functional ◽  
Functional Theory

scholarly journals Density Functional Theory Calculations On Magnetic Properties Of Actinide Compounds

2011 ◽  
Vol 1298 ◽  
Author(s):  
Eugene Heifets ◽  
Denis Gryaznov
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Structure ◽  
Magnetic Moment ◽  
Electron Correlation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Hubbard Parameter ◽  
Reasonable Choice

ABSTRACTWe have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT+U). We have shown that the 3-k magnetic structure of UO2 is stabilized for the Hubbard parameter value of U=4.6 eV (while J=0.5 eV) when Dudarev’s formalism is used. UO2 keeps cubic shape in this structure. Two O atoms nearest to each U atom in direction of its magnetic moment move toward this U atom. Neither UN nor PuO2 shows the energetical preference for the rhombohedral distortion, in contrast to UO2, and, thus, no complex 3-k magnetic structure in these materials. Both materials have the AFM tetragonal <001> structure at reasonable choice of parameters U and J.

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