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Title: Topological Semimetal features in the Multiferroic Hexagonal Manganites

Abstract

Using first-principles calculations we examine the band structures of ferromagnetic hexagonal manganites $$\mathrm{YXO_3}$$ (X=V, Cr, Mn, Fe and Co) in the nonpolar nonsymmorphic $$P6_3/mmc$$ space group. For $$\mathrm{YVO_3}$$ and $$\mathrm{YCrO_3}$$ we find a band inversion near the Fermi energy that generates a nodal ring in the $$k_z=0$$ mirror plane. We perform a more detailed analysis for these compounds and predict the existence of the topological "drumhead" surface states. Finally, we briefly discuss the low-symmetry polar phases (space group $$P6_3cm$$) of these systems, and show they can undergo a $$P6_3/mmc \rightarrow P6_3cm$$ transition by condensation of soft $$K_3$$ and $$\Gamma_2^-$$ phonons. Based on our findings, stabilizing these compounds in the hexagonal phase could offer a promising platform for studying the interplay of topology and multiferroicity, and the coexistence of real-space and reciprocal-space topological protection in the same phase.

Authors:
 [1];  [1];  [2]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoScience Inst. at Berkeley, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
OSTI Identifier:
1505530
Alternate Identifier(s):
OSTI ID: 1546416
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Resource Relation:
Journal Volume: 3; Journal Issue: 6
Country of Publication:
United States
Language:
English

Citation Formats

Weber, Sophie F., Griffin, Sinéad M., and Neaton, Jeffrey B. Topological Semimetal features in the Multiferroic Hexagonal Manganites. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.064206.
Weber, Sophie F., Griffin, Sinéad M., & Neaton, Jeffrey B. Topological Semimetal features in the Multiferroic Hexagonal Manganites. United States. doi:10.1103/PhysRevMaterials.3.064206.
Weber, Sophie F., Griffin, Sinéad M., and Neaton, Jeffrey B. Tue . "Topological Semimetal features in the Multiferroic Hexagonal Manganites". United States. doi:10.1103/PhysRevMaterials.3.064206.
@article{osti_1505530,
title = {Topological Semimetal features in the Multiferroic Hexagonal Manganites},
author = {Weber, Sophie F. and Griffin, Sinéad M. and Neaton, Jeffrey B.},
abstractNote = {Using first-principles calculations we examine the band structures of ferromagnetic hexagonal manganites $\mathrm{YXO_3}$ (X=V, Cr, Mn, Fe and Co) in the nonpolar nonsymmorphic $P6_3/mmc$ space group. For $\mathrm{YVO_3}$ and $\mathrm{YCrO_3}$ we find a band inversion near the Fermi energy that generates a nodal ring in the $k_z=0$ mirror plane. We perform a more detailed analysis for these compounds and predict the existence of the topological "drumhead" surface states. Finally, we briefly discuss the low-symmetry polar phases (space group $P6_3cm$) of these systems, and show they can undergo a $P6_3/mmc \rightarrow P6_3cm$ transition by condensation of soft $K_3$ and $\Gamma_2^-$ phonons. Based on our findings, stabilizing these compounds in the hexagonal phase could offer a promising platform for studying the interplay of topology and multiferroicity, and the coexistence of real-space and reciprocal-space topological protection in the same phase.},
doi = {10.1103/PhysRevMaterials.3.064206},
journal = {},
number = 6,
volume = 3,
place = {United States},
year = {2019},
month = {4}
}

Journal Article:
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This content will become publicly available on April 2, 2020
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