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NaOsO_3: A high Neel temperature 5d oxide

机译：NaOsO_3：高Neel温度的5d氧化物

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摘要

The origin of a high Neel temperature in a 5d oxide, NaOsO_3, has been analyzed within the mean-field limit of a multiband Hubbard model and compared with the analogous Ad oxide, SrTcO_3. Our analysis shows that there are a lot of similarities in both of these oxides on the dependence of the effective exchange interaction strength (J_0) on the electron-electron interaction strength (U). However, the relevant value of U in each system puts them in different portions of the parameter space. Although the Neel temperature for NaOsO_3 is less than that for SrTcO_3, our results suggest that there could be examples among other 5d oxides that have a higher Neel temperature. We have also examined the stability of the G-type antiferromagnetic state found in NaOsO_3 as a function of electron doping within GGA + U calculations and find a robust G-type antiferromagnetic metallic state stabilized. The most surprising aspect of the doped results is the rigid bandlike evolution of the electronic structure, which indicates that the magnetism in NaOsO_3 is not driven by Fermi surface nesting.
机译：已在多带Hubbard模型的平均场限制内分析了5d氧化物NaOsO_3中高Neel温度的起源，并将其与类似的Ad氧化物SrTcO_3进行了比较。我们的分析表明，这两种氧化物在有效交换相互作用强度（J_0）对电子-电子相互作用强度（U）的依赖性上有很多相似之处。但是，每个系统中U的相关值会将它们放在参数空间的不同部分。尽管NaOsO_3的Neel温度低于SrTcO_3的Neel温度，但我们的结果表明，在其他5d氧化物中可能有更高Neel温度的例子。我们还检查了NaOsO_3中发现的G型反铁磁态的稳定性，作为在GGA + U计算中电子掺杂的函数，并找到了稳定的鲁棒G型反铁磁金属态。掺杂结果最令人惊讶的方面是电子结构的刚性带状演化，这表明NaOsO_3中的磁性不是由费米表面嵌套驱动的。

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  • 来源
    《Physical review》 |2014年第13期|134416.1-134416.6|共6页
  • 作者

    S. Middey; Saikat Debnath; Priya Mahadevan; D. D. Sarma;

  • 作者单位

    Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata-700032, India,Department of Physics, University of Arkansas, Fayetteville, Arkansas 72701, USA;

    S. N. Bose National Centre for Basic Sciences, JD-Block, Sector Ⅲ, Salt Lake, Kolkata-700098, India;

    S. N. Bose National Centre for Basic Sciences, JD-Block, Sector Ⅲ, Salt Lake, Kolkata-700098, India;

    Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata-700032, India,Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore-560012, India,Council of Scientific and Industrial Research - Network of Institutes for Solar Energy (CSIR-NISE), New Delhi, India;

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    general theory and models of magnetic ordering; manganites; metal-insulator transitions and other electronic transitions;

    机译：电磁订购的一般理论和模型;锰矿;金属绝缘体过渡和其他电子过渡;

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