Density Functional Theory Approach for Muon Sites Estimation in Mn3Sn

Fiqhri Heda Murdaka; Edi Suprayoga; Abdul Muizz Pradipto; Kohji Nakamura; Agustinus Agung Nugroho

doi:10.4028/www.scientific.net/MSF.1028.199

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HomeMaterials Science ForumMaterials Science Forum Vol. 1028Density Functional Theory Approach for Muon Sites...

Density Functional Theory Approach for Muon Sites Estimation in Mn₃Sn

Abstract:

We report the estimation of muon sites inside Mn₃Sn using density functional theory based on the full-potential linearized augmented plane wave (FLAPW) calculation. Our calculation shows that the Perdew–Burke–Ernzerhof (PBE) Generalized-Gradient Approximation (GGA) functional is closer to the experimental structure compared to the von Barth-Hedin Local Density Approximation (LDA)-optimized geometry. The PBE GGA is therefore subsequently used in FLAPW post-calculation for the electrostatic potential calculation to find the local minima position as a guiding strategy for estimating the muon site. Our result reveals at least two muon sites of which one is placed at the center between two Mn-Sn triangular layers (A site) and the other at the trigonal prismatic site of Sn atom (B site). The total energy of Mn₃Sn system in the presence of muon at A site or B site are compared and we find that A site is a more favorable site for muon to stop.

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Materials Science Forum (Volume 1028)

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199-203

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https://doi.org/10.4028/www.scientific.net/MSF.1028.199

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Online since:

April 2021

Authors:

Fiqhri Heda Murdaka*, Edi Suprayoga, Abdul Muizz Pradipto, Kohji Nakamura, Agustinus Agung Nugroho

Keywords:

DFT, FLAPW, Mn₃Sn, Muon Site

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