First-principles study of the structural properties and magnetism of R₂CoIn₈ (R=Y, Pr, Nd, and Dy) intermetallic compounds

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• 作者：M. Divi&scaron ; ; ^{divis@mag.mff.cuni.cz}
• 关键词：Rare earth intermetallics ; Structural properties ; Magnetic properties ; Band-structure and crystal-field calculations
• 刊名：Physica B
• 出版年：2012
• 期刊代码：53_09214526
• 类别：ph
• 出版时间：1 July, 2012
• 卷：407
• 期：13
• 页码：2524-2526
• 文件大小：188 K

摘要

The electronic structure of R₂CoIn₈ (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 APW+lo and FPLO. First the structural properties of Y₂CoIn₈ 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 Y₂CoIn₈. In Y₂CoIn₈, 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 Y₂CoIn₈ 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 R₂CoIn₈ single crystals.