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Effects of stuffing on the atomic and electronic structure of the pyrochlore Yb_2Ti_2O_7

机译：填充对烧绿石Yb_2Ti_2O_7原子和电子结构的影响

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摘要

There are reasons to believe that the ground state of the magnetic rare-earth pyrochlore Yb_2Ti_2O_7 is on the boundary between competing ground states. We have carried out ab initio density functional calculations to determine the most stable chemical formula as a function of the oxygen chemical potential and the likely location of the oxygen atoms in the unit cell of the "stuffed" system. We find that it is energetically favorable in the stuffed crystal (with an Yb replacement on a Ti site) to contain oxygen vacancies which dope the Yb 4 f orbitals and qualitatively change the electronic properties of the system. In addition, with the inclusion of the contribution of spin-orbit coupling (SOC) on top of the GGA + U approach, we investigated the electronic structure and the magnetic moments of the most stable stuffed system. In our determined stuffed structure the valence bands as compared to those of the pure system are pushed down and a change in hybridization between the O 2p orbitals and the metal ion states is found. Our first-principle findings should form a foundation for effective models describing the low-temperature properties of this material whose true ground state remains controversial.
机译：有理由相信，磁性稀土烧绿石Yb_2Ti_2O_7的基态在竞争基态之间的边界上。我们已经进行了从头算密度函数的计算，以确定最稳定的化学式作为氧化学势的函数以及“填充”系统的晶胞中氧原子的可能位置的函数。我们发现，在填充晶体中（在Ti位置上用Yb替代）在能量上有利于包含掺杂Yb 4 f轨道并定性改变系统电子性质的氧空位。此外，在GGA + U方法的基础上，加上自旋轨道耦合（SOC）的作用，我们研究了最稳定的填充系统的电子结构和磁矩。在我们确定的填充结构中，与纯系统的价带相比，价带下降，并且发现O 2p轨道与金属离子态之间的杂化变化。我们的第一原理发现应该为描述该材料的低温特性的有效模型奠定基础，该材料的真实基态仍然存在争议。

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  • 来源
    《Physical review》 |2018年第24期|245117.1-245117.6|共6页
  • 作者

    Soham S. Ghosh; Efstratios Manousakis;

  • 作者单位

    Department of Physics, Florida State University, Tallahassee, Florida 32306-4350, USA,National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32306-4350, USA;

    Department of Physics, Florida State University, Tallahassee, Florida 32306-4350, USA,National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32306-4350, USA,Department of Physics, University of Athens, Panepistimioupolis, Zografos, 157 84 Athens, Greece;

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