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首页> 外文期刊>Physical review >Selectively doping barlowite for quantum spin liquid: A first-principles study
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Selectively doping barlowite for quantum spin liquid: A first-principles study

机译：量子自旋液体的选择性掺杂重晶石：第一性原理研究

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摘要

Barlowite Cu_4(OH)_6FBr is a newly found mineral containing Cu~(2+) kagome planes. Despite similarities in many aspects to herbertsmithite Cu_3Zn(OH)_6Cl_2, the well-known quantum spin liquid (QSL) candidate, intrinsic barlowite turns out not to be a QSL, possibly due to the presence of Cu~(2+) ions in between kagome planes that induce interkagome magnetic interaction [Phys. Rev. Lett. 113, 227203 (2014)]. Using first-principles calculation, we systematically study the feasibility of selective substitution of the interkagome Cu ions with isovalent nonmagnetic ions as a function of ion concentration up to the stoichiometric limit. Unlike previous speculation of using larger dopants, such as Cd~(2+) and Ca~(2+), we identify the most ideal stoichiometric doping elements to be Mg and Zn in forming Cu_3Mg(OH)_6FBr and Cu_3Zn(OH)_6FBr with the highest site selectivity and smallest lattice distortion. The equilibrium antisite disorder in Mg/Zn-doped barlowite is estimated to be one order of magnitude lower than that in herbertsmithite. The single-electron band structure and orbital component analysis show that the proposed selective doping effectively mitigates the difference between barlowite and herbertsmithite.
机译：重晶石Cu_4（OH）_6FBr是一种新发现的含有Cu〜（2+）kagome平面的矿物。尽管在许多方面与众所周知的量子自旋液体（QSL）候选铁锰矿Cu_3Zn（OH）_6Cl_2相似，但本征重晶石并非QSL，这可能是由于两者之间存在Cu〜（2+）离子引起kagome磁性相互作用的kagome平面[Phys。牧师113，227203（2014）]。使用第一性原理计算，我们系统地研究了用等价非磁性离子选择性取代kakameme Cu离子作为离子浓度（直至化学计量极限）的函数的可行性。与以前使用较大的掺杂剂（例如Cd〜（2+）和Ca〜（2+））的推测不同，我们在形成Cu_3Mg（OH）_6FBr和Cu_3Zn（OH）_6FBr时确定了最理想的化学计量掺杂元素为Mg和Zn。具有最高的位点选择性和最小的晶格畸变。估计Mg / Zn掺杂的重晶石中的平衡反位错比黑铁矿中的平衡反位错低一个数量级。单电子能带结构和轨道成分分析表明，所提出的选择性掺杂有效地减轻了重晶石和赫氏铁矿之间的差异。

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  • 来源
    《Physical review》 |2015年第22期|220102.1-220102.5|共5页
  • 作者

    Zheng Liu; Xiaolong Zou; Jia-Wei Mei; Feng Liu;

  • 作者单位

    Institute for Advanced Study, Tsinghua University, Beijing 100084, China,Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, USA;

    Department of Materials Science and Nanoengineering, Rice University, Houston, Texas 77005, USA;

    Perimeter Institute for Theoretical Physics, Waterloo, Ontario, Canada N2L 2Y5;

    Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, USA,Collaborative Innovation Center of Quantum Matter, Beijing 100084, China;

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  • 正文语种 eng
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  • 关键词

    total energy and cohesive energy calculations; electron density of states and band structure of crystalline solids;

    机译：总能量和内聚能计算;态固体的电子密度和能带结构;

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