论文标题
DFT计算磁性硬相L1 $ \ MATHRM {_0} $ FEPT的内在属性计算
DFT calculation of intrinsic properties of magnetically hard phase L1$\mathrm{_0}$ FePt
论文作者
论文摘要
由于其强大的磁结晶各向异性，FEPT L1 $ \ MATHRM {_0} $相位被认为是有希望的磁性记录介质材料。尽管已经使用密度功能理论（DFT）对该阶段的磁性特性进行了多次分析，但我们还是决定再次研究它，强调了完整的潜在方法，包括自旋极化相对论Korringa-kohn-Rostoker（SPR-KKKR）和全potential local-Orbital（fplo）方案。除了确定磁晶各向异性的精确值外，k $ \ mathrm {_1} $和k $ \ mathrm {_2} $，磁矩（m），curie温度，库层温度，库层温度，以及磁含量的量化量的依赖性（我们的磁含量），该量度的依赖性（MANETOCORPORY）依赖于MANGETECROPPY（MA），MAISOTER（MA）（MA）相对论固定旋转力矩（FSM）方法具有各种交换相关势。我们在平衡点附近呈现几乎相同的MAE（M）曲线，以及MAE和磁矩的不同平衡值。在降低约10％的磁矩时，我们确定了基础状态（0 K）的理论最大值，等于约20.3 MJ M $ \ Mathrm {^{ - 3}} $，并且独立于交换相关势形式的选择。这些计算使我们能够理解以前的MAE结果之间的差异，以实现不同的交换相关电位。
Due to its strong magnetocrystalline anisotropy, FePt L1$\mathrm{_0}$ phase is considered as a promising magnetic recording media material. Although the magnetic properties of this phase have already been analyzed many times using density functional theory (DFT), we decided to study it again, emphasizing on full potential methods, including spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) and full-potential local-orbital (FPLO) scheme. In addition to the determination of exact values of the magnetocrystalline anisotropy constants K$\mathrm{_1}$ and K$\mathrm{_2}$, the magnetic moments (m), the Curie temperature, and the magnetostriction coefficient, we focused on the investigation of the magnetocrystalline anisotropy energy (MAE) dependence on the magnetic moment values using the fully relativistic fixed spin moment (FSM) method with various exchange-correlation potentials. We present nearly identical MAE(m) curves near the equilibrium point, along with different equilibrium values of MAE and magnetic moments. For a magnetic moment reduced by about 10%, we determined a theoretical MAE maximum in the ground state (0 K) equal to about 20.3 MJ m$\mathrm{^{-3}}$ and independent of the choice of the exchange-correlation potential form. These calculations allow us to understand the discrepancies between the previous MAE results for different exchange-correlation potentials.
