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Interplay between electron correlations and polar displacements in metallic SrEuMo_2O_6

机译：金属SrEuMo_2O_6中电子相关性与极性位移之间的相互作用

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摘要

Using density functional theory and dynamical mean-field theory, we study the electronic properties of the proposed candidate polar metal SrEuMo_2O_6. Its electronic structure shares similarities with centrosymmetric SrMoO_3 and EuMoO_3, from which it may be considered an ordered derivative, but polar displacements of the divalent cations and oxide anions lift inversion symmetry mediated by an anharmonic lattice interaction in the metallic state. We find that Hund's coupling promotes the effects of electronic correlations owing to the Mo~(4+) d~2 electronic configuration, producing a correlated metallic phase far from the Mott state. The contraindication between metallicity and polar distortions is thereby alleviated in part through the renormalized quasiparticles, which are unable to fully screen the ordered local dipoles.
机译：利用密度泛函理论和动力学平均场理论，我们研究了所提出的候选极性金属SrEuMo_2O_6的电子性质。它的电子结构与中心对称SrMoO_3和EuMoO_3相似，从中可以认为是有序衍生物，但是二价阳离子和氧化物阴离子的极性位移提升了在金属态下由非谐晶格相互作用介导的反转对称性。我们发现，由于Mo〜（4+）d〜2电子结构，Hund耦合促进了电子相关的影响，产生了远离Mott态的相关金属相。金属性和极性畸变之间的禁忌因此通过重新规范化的准粒子得以部分缓解，准粒子无法完全屏蔽有序的局部偶极子。

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  • 来源
    《Physical review》 |2016年第11期|115147.1-115147.6|共6页
  • 作者

    Gianluca Giovannetti; Danilo Puggioni; James M. Rondinelli; Massimo Capone;

  • 作者单位

    CNR-IOM-Democritos National Simulation Centre and International School for Advanced Studies (SISSA), Via Bonomea 265,I-34136 Trieste, Italy;

    Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive, Evanston, Illinois 60208, USA;

    Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive, Evanston, Illinois 60208, USA;

    CNR-IOM-Democritos National Simulation Centre and International School for Advanced Studies (SISSA), Via Bonomea 265,I-34136 Trieste, Italy;

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