Journal Article

FZJ-2015-00191

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Atomic force calculations within the all-electron FLAPW method: Treatment of core states and discontinuities at the muffin-tin sphere boundary

Klüppelberg, D. A. (Corresponding Author)FZJ* ; Betzinger, M.FZJ* ; Blügel, S.FZJ*

2015
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/8249  doi:10.1103/PhysRevB.91.035105

Abstract: We analyze the accuracy of the atomic force within the all-electron full-potential linearized augmented plane-wave (FLAPW) method using the force formalism of Yu et al. [Phys. Rev. B 43, 6411 (1991)]. A refinement of this formalism is presented that explicitly takes into account the tail of high-lying core states leaking out of the muffin-tin sphere and considers the small discontinuities of LAPW wave function, density, and potential at the muffin-tin sphere boundaries. For MgO and EuTiO3 it is demonstrated that these amendments substantially improve the acoustic sum rule and the symmetry of the force constant matrix. Sum rule and symmetry are realized with an accuracy of μHtr/aB.

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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 ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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