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000035286 0247_ $$2DOI$$a10.1103/PhysRevB.69.024415
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000035286 084__ $$2WoS$$aPhysics, Condensed Matter
000035286 1001_ $$0P:(DE-Juel1)VDB10324$$aKurz, Ph.$$b0$$uFZJ
000035286 245__ $$aAb initio treatment of noncollinear magnets with the full-potential linearized augmented plane wave method
000035286 260__ $$aCollege Park, Md.$$bAPS$$c2004
000035286 300__ $$a024415
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000035286 440_0 $$04919$$aPhysical Review B$$v69$$x1098-0121
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000035286 520__ $$aThe massively parallelized full-potential linearized augmented plane-wave bulk and film program FLEUR for first-principles calculations in the context of density functional theory was adapted to allow calculations of materials with complex magnetic structures-i.e., with noncollinear spin arrangements and incommensurate spin spirals. The method developed makes no shape approximation to the charge density and works with the continuous vector magnetization density in the interstitial and vacuum region and a collinear magnetization density in the spheres. We give an account of the implementation. Important technical aspects, such as the formulation of a constrained local moment method in a full-potential method that works with a vector magnetization density to deal with specific preselected nonstationary-state spin configurations, the inclusion of the generalized gradient approximation in a noncollinear framework, and the spin-relaxation method are discussed. The significance and validity of different approximations are investigated. We present examples to the various strategies to explore the magnetic ground state, metastable states, and magnetic phase diagrams by relaxation of spin arrangements or by performing calculations for constraint spin configurations to invest the functional dependence of the total energy and magnetic moment with respect to external parameters.
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000035286 7001_ $$0P:(DE-Juel1)VDB6877$$aFörster, F.$$b1$$uFZJ
000035286 7001_ $$0P:(DE-HGF)0$$aNordström, D. A.$$b2
000035286 7001_ $$0P:(DE-Juel1)130545$$aBihlmayer, G.$$b3$$uFZJ
000035286 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b4$$uFZJ
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000035286 8567_ $$uhttp://hdl.handle.net/2128/1369$$uhttp://dx.doi.org/10.1103/PhysRevB.69.024415
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