Determining the anisotropic exchange coupling of CrO_2 via first-principles density functional theory calculations

H. Sims; S. J. Oset; W. H. Butler; James M. MacLaren; Martijn Marsman

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Determining the anisotropic exchange coupling of CrO_2 via first-principles density functional theory calculations

机译：通过第一原理密度泛函理论计算确定CrO_2的各向异性交换耦合

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We report a study of the anisotropic exchange interactions in bulk CrO_2 calculated from first principles within density functional theory (DFT) [W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965)]. We determine the exchange coupling energies, using both the experimental lattice parameters and those obtained within DFT, within a modified Heisenberg model Hamiltonian in two ways. We employ a supercell method in which certain spins within a cell are rotated and the energy dependence is calculated and a spin-spiral method that modifies the periodic boundary conditions of the problem to allow for an overall rotation of the spins between unit cells. Using the results from each of these methods, we calculate the spin-wave stiffness constant D from the exchange energies using the magnon dispersion relation. We employ a Monte Carlo method to determine the DFT-predicted Curie temperature from these calculated energies and compare with accepted values. Finally, we offer an evaluation of the accuracy of the DFT-based methods and suggest implications of the competing ferromagnetic and antiferromagnetic interactions.

机译：我们报告了从密度泛函理论（DFT）[W. Kohn和L. J. Sham，物理学Rev. 140，A1133（1965）]。我们用两种方法通过改进的海森堡模型哈密顿量，使用实验晶格参数和DFT中获得的参数，确定交换耦合能。我们采用一种超级单元方法，其中旋转一个单元格内的某些自旋并计算能量依赖性，并使用一种自旋螺旋方法来修改问题的周期性边界条件，以允许单位单元之间自旋的整体旋转。使用每种方法的结果，我们使用磁振子色散关系从交换能量计算出自旋波刚度常数D。我们使用蒙特卡洛方法从这些计算出的能量中确定DFT预测的居里温度，并与接受的值进行比较。最后，我们对基于DFT的方法的准确性进行了评估，并提出了竞争性铁磁和反铁磁相互作用的含义。

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《Physical review》 |2010年第22期|P.224436.1-224436.9|共9页
作者
H. Sims; S. J. Oset; W. H. Butler; James M. MacLaren; Martijn Marsman;
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Center for Materials for Information Technology and Department of Physics, University of Alabama, Tuscaloosa, Alabama 35487, USA;

rnCenter for Materials for Information Technology and Department of Physics, University of Alabama, Tuscaloosa, Alabama 35487, USA;

rnCenter for Materials for Information Technology and Department of Physics, University of Alabama, Tuscaloosa, Alabama 35487, USA;

rnTulane University, New Orleans, Louisiana 70118, USA;

rnInstitut fuer Materialphysik and Center for Computational Material Science, Universitdt Wien, Sensengasse 8, A-1090 Vienna, Austria;

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exchange and superexchange interactions; classical spin models; lattice theory and statistics (ising, potts, etc.); other ferromagnetic metals and alloys;

机译：交换和超级交换互动;经典自旋模型;格理论和统计（兴起;盆等）;其他铁磁金属和合金;

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7. Determining the Anisotropic Exchange Coupling of CrO_2 via First-Principles Density Functional Theory Calculations [O] . Sims, H., Oset, S. J., Butler, W. H., 2013

机译：确定CrO_2的各向异性交换耦合第一原理密度泛函理论计算

Determining the anisotropic exchange coupling of CrO_2 via first-principles density functional theory calculations

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