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首页> 外文期刊>Physica, B. Condensed Matter >First-principles calculations of magnetic properties of LuFe6Al6 and UFe6Al6
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First-principles calculations of magnetic properties of LuFe6Al6 and UFe6Al6

机译：LuFe6Al6和UFe6Al6磁性的第一性原理计算

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摘要

The electronic structure and magnetic properties of the intermetallic compounds LuFe6Al6 and UFe6Al6 have been calculated using density functional theory. For scalar relativistic calculations, the FPLO code with coherent potential approximation was used. In the case of R=U with strong spin-orbit coupling at the uranium site, the APW+lo (WIEN2k) code and supercell technique was employed. The calculated total magnetic moment of 10.03 mu(B) for LuFe6Al6 is in very good agreement with the experimental value of 10.0 mu(B) for the saturated moment. In the case of UFe6Al6, a pronounced spin and orbital moment at the U site was found from supercell calculations. The calculated total magnetic moment is in fair agreement with the experimental result of 9.7 mu(B) for UFe6Al6 taking into account the limitation of the supercell calculations, including spin-orbit coupling. The theoretical electronic density of states and Sommerfeld coefficients have been obtained and are compared with the experimental results available. The site-resolved magnetic moments of the RFe6Al6 compounds are also provided.
机译：利用密度泛函理论计算了金属间化合物LuFe6Al6和UPe6Al6的电子结构和磁性。对于标量相对论计算，使用了具有相干势近似的FPLO代码。在R = U在铀位点具有强自旋轨道耦合的情况下，采用了APW + lo（WIEN2k）代码和超级单元技术。对于LuFe6Al6，计算出的总磁矩为10.03 mu（B），与饱和矩的实验值10.0 mu（B）非常吻合。在UFe6Al6的情况下，通过超级电池计算发现了U位置明显的自旋和轨道矩。考虑到超级电池计算的局限性（包括自旋轨道耦合），计算出的总磁矩与UFe6Al6的9.7μ（B）实验结果完全吻合。已经获得了理论电子态密度和Sommerfeld系数，并将其与可用的实验结果进行了比较。还提供了RFe6Al6化合物的定点磁矩。

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