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首页> 外文期刊>Physica, B. Condensed Matter >First-principles study of the structural properties and magnetism of R _2CoIn _8 (R=Y, Pr, Nd, and Dy) intermetallic compounds
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First-principles study of the structural properties and magnetism of R _2CoIn _8 (R=Y, Pr, Nd, and Dy) intermetallic compounds

机译：R _2CoIn _8（R = Y，Pr，Nd和Dy）金属间化合物的结构性质和磁性的第一性原理研究

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摘要

The electronic structure of R _2CoIn _8 (R=Y, Pr, Nd, and Dy) intermetallic compounds is calculated from first principles based on the density functional theory (DFT). The Kohn-Sham single-particle equations of the DFT are solved using two independent computational methods, namely APWlo and FPLO. First the structural properties of Y _2CoIn _8 are studied. Good agreement of calculated equilibrium volume and c/a ratio with the experimental data is found. Also we minimize the forces at equilibrium volume and calculate the symmetry-free structural parameters of the space group P4/mmm for Y _2CoIn _8. In Y _2CoIn _8, the Co 3d states are almost fully occupied and situated below the Fermi level. We applied the fixed-spin-moment method and a stable paramagnetic ground state for Y _2CoIn _8 was found. Finally, the crystal field (CF) parameters were calculated for R=Pr, Nd and Dy from first principles. The microscopic tetragonal CF Hamiltonian was diagonalized and the obtained eigenvalues and eigenfunctions were used to predict the anisotropy of the magnetic properties of R _2CoIn _8 single crystals.
机译：R _2CoIn _8（R = Y，Pr，Nd和Dy）金属间化合物的电子结构是根据密度泛函理论（DFT）根据第一原理计算的。使用两种独立的计算方法APWlo和FPLO求解DFT的Kohn-Sham单粒子方程。首先研究了Y _2CoIn _8的结构性质。发现计算出的平衡体积和c / a比与实验数据吻合良好。我们还最小化了平衡体积上的力，并计算了Y _2CoIn _8的空间群P4 / mmm的无对称结构参数。在Y _2CoIn _8中，Co 3d态几乎被完全占据并且位于费米能级以下。我们应用了固定自旋矩方法，并找到了Y _2CoIn _8的稳定顺磁基态。最后，根据第一原理计算出R = Pr，Nd和Dy的晶体场（CF）参数。将微观四边形CF哈密顿量对角线化，并将获得的本征值和本征函数用于预测R _2CoIn _8单晶的磁性能各向异性。

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