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000186103 0247_ $$2doi$$a10.1103/PhysRevB.91.035105
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000186103 1001_ $$0P:(DE-Juel1)142036$$aKlüppelberg, Daniel A.$$b0$$eCorresponding Author$$ufzj
000186103 245__ $$aAtomic force calculations within the all-electron FLAPW method: Treatment of core states and discontinuities at the muffin-tin sphere boundary
000186103 260__ $$aCollege Park, Md.$$bAPS$$c2015
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000186103 520__ $$aWe 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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000186103 7001_ $$0P:(DE-Juel1)130539$$aBetzinger, Markus$$b1$$ufzj
000186103 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b2$$ufzj
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000186103 9141_ $$y2015
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