Journal Article

FZJ-2015-03259

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Higher-dimensional Wannier functions of multiparameter Hamiltonians

Hanke, J.-P. (Corresponding Author)FZJ* ; Freimuth, F.FZJ* ; Blügel, S.FZJ* ; Mokrousov, Y.FZJ*

2015
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/8640  doi:10.1103/PhysRevB.91.184413

Abstract: When 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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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2015

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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