Continuous crossover between insulating ferroelectrics and polar metals: <i>Ab initio</i> calculation of structural phase transitions of <math>
  <mrow>
    <mi>Li</mi>
    <mi>B</mi>
    <msub>
      <mi>O</mi>
      <mn>3</mn>
    </msub>
  </mrow>
</math> (<math>
  <mrow>
    <mi>B</mi>
    <mo>=</mo>
    <mi>Ta</mi>
  </mrow>
</math>, W, Re, Os)

Ryota Masuki; Takuya Nomoto; Ryotaro Arita; Terumasa Tadano

doi:10.1103/physrevb.110.094102

Article Continuous crossover between insulating ferroelectrics and polar metals: Ab initio calculation of structural phase transitions of

Li B O_{3}

(

B = Ta

, W, Re, Os)

Ryota Masuki ; Takuya Nomoto ; Ryotaro Arita ; Terumasa Tadano (National Institute for Materials Science)

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Ryota Masuki, Takuya Nomoto, Ryotaro Arita, Terumasa Tadano. Continuous crossover between insulating ferroelectrics and polar metals: Ab initio calculation of structural phase transitions of

Li B O_{3}

(

B = Ta

, W, Re, Os). Physical Review B. 2024, 110 (9), 094102. https://doi.org/10.1103/physrevb.110.094102

(BibTeX)

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(abstract)

Inspired by the recent discovery of a new polar metal LiReO 3 by K. Murayama et al, we calculate the temperature (T)-dependent crystal structures of LiBO 3 with B = Ta, W, Re, Os, using the self-consistent phonon (SCPH) theory. We have reproduced the experimentally observed polar-nonpolar structural phase transitions and the transition temperatures (T c ) of LiTaO 3 , LiReO 3 , and LiOsO 3 . From the calculation, we predict that LiWO3 is a polar metal, which is yet to be tested experimentally. Upon doping electrons to the insulating LiTaO 3 , the predicted T c is quickly suppressed and approaches those of the polar metals. Thus, there is a continuous crossover between ferroelectric insulators and polar metals if we dope electrons to the ferroelectric insulators. Investigating the detailed material dependence of the interatomic force constants (IFCs), we explicitly show that the suppression of T c in polar metals can be ascribed to the screening of the long-range Li-O interaction, which is caused by the presence of the itinerant electrons. The quantitative ﬁnite-temperature calculations do not show signs of unscreened long-range interactions by the weak electron-phonon coupling or enhancement of polar instabilities by carrier doping, as expected in some previous works.

Rights:

http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Keyword: first-principles calculation, phonons, structural phase transition, polar metal, lattice anharmonicity

Date published: 2024-09-03

Publisher: American Physical Society (APS)

Journal:

Physical Review B (ISSN: 24699950) vol. 110 issue. 9 094102

Funding:

Japan Society for the Promotion of Science 21K03424
Japan Society for the Promotion of Science 19H05825
Japan Society for the Promotion of Science 22KJ1028
Japan Science and Technology Agency JPMJPR20L7
Japan Science and Technology Agency JPMJPR23J6

Manuscript type: Author's version (Accepted manuscript)

MDR DOI:

First published URL: https://doi.org/10.1103/physrevb.110.094102

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Updated at: 2024-09-09 16:30:30 +0900

Published on MDR: 2024-09-09 16:30:30 +0900

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