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Determination of the crystal structures of NdBaMn2O6: Coexisting polar and nonpolar phases

Md Shafiqul Islam1,2,*, Daisuke Morikawa1, Shigeki Yamada3, Bikas Aryal1,2, Kenji Tsuda1,2, and Masami Terauchi1

  • 1Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
  • 2Frontier Research Institute for Interdisciplinary Sciences, Tohoku University, Aramaki aza Aoba 6-3, Aoba-ku, Sendai 980-8578, Japan
  • 3Department of Materials System Science, Yokohama City University, Yokohama 236-0027, Japan

  • *islam.md.shafiqul.c6@tohoku.ac.jp

Phys. Rev. B 108, L060104 – Published 25 August, 2023

DOI: https://doi.org/10.1103/PhysRevB.108.L060104

Abstract

The crystal structures of coexisting polar and nonpolar phases in A-site ordered NdBaMn2O6 were investigated by a combination of convergent-beam electron diffraction (CBED) and density functional theory (DFT) calculations. A symmetry analysis of the CBED patterns from several segments of A-site ordered NdBaMn2O6 at room temperature (RT≈293 K) revealed the presence of two crystallographic distinct phases with polar C2mm (No. 38) and nonpolar Cmmm (No. 65) space groups. The combined method was used successfully to determine the crystal structures of the coexisting phases with the same chemical composition and similar lattice parameters. DFT calculations revealed that the comparable total energies of the two phases could be the origin of their coexistence.

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