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000200900 0247_ $$2doi$$a10.1103/PhysRevB.91.184413
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000200900 1001_ $$0P:(DE-Juel1)161179$$aHanke, Jan-Philipp$$b0$$eCorresponding Author$$ufzj
000200900 245__ $$aHigher-dimensional Wannier functions of multiparameter Hamiltonians
000200900 260__ $$aCollege Park, Md.$$bAPS$$c2015
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000200900 520__ $$aWhen using Wannier functions to study the electronic structure of multiparameter Hamiltonians H(k,λ) carrying a dependence on crystal momentum k and an additional periodic parameter λ, one usually constructs several sets of Wannier functions for a set of values of λ. We present the concept of higher-dimensional Wannier functions (HDWFs), which provide a minimal and accurate description of the electronic structure of multiparameter Hamiltonians based on a single set of HDWFs. The obstacle of nonorthogonality of Bloch functions at different λ is overcome by introducing an auxiliary real space, which is reciprocal to the parameter λ. We derive a generalized interpolation scheme and emphasize the essential conceptual and computational simplifications in using the formalism, for instance, in the evaluation of linear response coefficients. We further implement the necessary machinery to construct HDWFs from ab initio within the full potential linearized augmented plane-wave method (FLAPW). We apply our implementation to accurately interpolate the Hamiltonian of a one-dimensional magnetic chain of Mn atoms in two important cases of λ: (i) the spin-spiral vector q and (ii) the direction of the ferromagnetic magnetization mˆ. Using the generalized interpolation of the energy, we extract the corresponding values of magnetocrystalline anisotropy energy, Heisenberg exchange constants, and spin stiffness, which compare very well with the values obtained from direct first principles calculations. For toy models we demonstrate that the method of HDWFs can also be used in applications such as the virtual crystal approximation, ferroelectric polarization, and spin torques.
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000200900 536__ $$0G:(DE-HGF)POF3-143$$a143 - Controlling Configuration-Based Phenomena (POF3-143)$$cPOF3-143$$fPOF III$$x1
000200900 542__ $$2Crossref$$i2015-05-21$$uhttp://link.aps.org/licenses/aps-default-license
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000200900 7001_ $$0P:(DE-Juel1)130643$$aFreimuth, Frank$$b1$$ufzj
000200900 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b2$$ufzj
000200900 7001_ $$0P:(DE-Juel1)130848$$aMokrousov, Yuriy$$b3$$ufzj
000200900 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.91.184413$$bAmerican Physical Society (APS)$$d2015-05-21$$n18$$p184413$$tPhysical Review B$$v91$$x1098-0121$$y2015
000200900 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.91.184413$$gVol. 91, no. 18, p. 184413$$n18$$p184413$$tPhysical review / B$$v91$$x1098-0121$$y2015
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000200900 9130_ $$0G:(DE-HGF)POF2-422$$1G:(DE-HGF)POF2-420$$2G:(DE-HGF)POF2-400$$aDE-HGF$$bSchlüsseltechnologien$$lGrundlagen für zukünftige Informationstechnologien$$vSpin-based and quantum information$$x0
000200900 9131_ $$0G:(DE-HGF)POF3-142$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bEnergie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Spin-Based Phenomena$$x0
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